2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-6-amino-hexanoyl]amino]-3-hydroxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-butanoyl]amino]-4-amino-4-oxo-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]acetic acid

ID: ALA4474883

PubChem CID: 155537603

Max Phase: Preclinical

Molecular Formula: C84H143N25O19S

Molecular Weight: 1839.29

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)O

Standard InChI: InChI=1S/C84H143N25O19S/c1-16-48(12)67(81(127)105-59(36-45(6)7)75(121)101-57(34-43(2)3)74(120)102-60(37-51-24-18-17-19-25-51)76(122)99-56(29-33-129-15)69(115)94-41-64(113)114)108-78(124)62(39-63(86)112)106-80(126)66(47(10)11)107-77(123)61(38-52-40-91-42-95-52)103-71(117)55(28-23-32-93-84(89)90)100-82(128)68(49(13)110)109-72(118)53(26-20-21-30-85)97-70(116)54(27-22-31-92-83(87)88)98-73(119)58(35-44(4)5)104-79(125)65(46(8)9)96-50(14)111/h17-19,24-25,40,42-49,53-62,65-68,110H,16,20-23,26-39,41,85H2,1-15H3,(H2,86,112)(H,91,95)(H,94,115)(H,96,111)(H,97,116)(H,98,119)(H,99,122)(H,100,128)(H,101,121)(H,102,120)(H,103,117)(H,104,125)(H,105,127)(H,106,126)(H,107,123)(H,108,124)(H,109,118)(H,113,114)(H4,87,88,92)(H4,89,90,93)/t48-,49+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,65-,66-,67-,68-/m0/s1

Standard InChI Key: DHHGEQQFOKVMEJ-LHFXDUKPSA-N

Molfile:

 
     RDKit          2D

129130  0  0  0  0  0  0  0  0999 V2000
   10.4947   -5.9832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2093   -5.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9192   -6.8015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9192   -5.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2093   -4.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9102   -4.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4889   -4.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6216   -5.5678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3315   -5.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0462   -4.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0462   -5.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3315   -6.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0519   -7.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0519   -8.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7710   -6.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8688   -3.0855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8688   -2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1511   -1.8405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5723   -1.8479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7471   -5.9674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4704   -5.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1733   -6.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1733   -5.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4704   -4.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1736   -4.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1736   -3.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8915   -5.5451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5866   -5.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3087   -4.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3087   -5.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5866   -6.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3087   -7.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3087   -7.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0266   -8.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0266   -9.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0122   -5.9388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7301   -5.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4336   -6.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4336   -5.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7301   -4.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4336   -4.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0124   -4.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2867   -8.3684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2867   -9.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5916   -9.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0046   -9.5905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1515   -5.5110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8509   -5.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5688   -4.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5688   -5.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8509   -6.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5688   -7.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5688   -7.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2723   -5.9087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9902   -5.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6896   -6.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6896   -5.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9902   -4.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7642   -3.4310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5680   -3.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9787   -3.9623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4323   -4.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6896   -4.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4075   -5.4809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1110   -5.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8289   -4.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8289   -5.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1110   -6.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8289   -7.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4077   -7.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5365   -5.8786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2544   -5.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9497   -6.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9497   -5.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2544   -4.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9497   -4.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9497   -3.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6532   -4.6337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6676   -5.4509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3752   -5.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0931   -4.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0931   -5.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3752   -6.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0931   -7.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6678   -7.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6678   -7.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7884   -5.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5063   -5.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2139   -6.6470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2139   -5.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5063   -4.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2139   -4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2139   -3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9174   -4.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9318   -5.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6353   -5.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3532   -4.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3532   -5.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6353   -6.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3532   -7.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3532   -7.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0711   -6.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0526   -5.8143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.7705   -5.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4740   -6.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.4740   -5.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7705   -4.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4591   -3.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4740   -4.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1797   -4.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8852   -4.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8776   -3.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1646   -2.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1919   -5.3907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.8913   -5.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6092   -4.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.6092   -5.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8913   -6.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6092   -7.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6092   -7.8276    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   40.3353   -8.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3127   -5.7842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.0306   -5.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7341   -6.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.7341   -5.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4561   -5.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7866   -5.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0792   -5.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7858   -4.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  8  1  0
 11 20  1  0
 23 27  1  0
 30 36  1  0
 39 47  1  0
 50 54  1  0
 57 64  1  0
 67 71  1  0
 74 79  1  0
 82 87  1  0
 90 95  1  0
 98103  1  0
106114  1  0
117122  1  0
125126  1  0
  1  2  1  0
  2  4  1  0
  4  3  2  0
  2  5  1  1
  5  6  1  0
  5  7  1  0
  8  9  1  0
  9 11  1  0
 11 10  2  0
  9 12  1  6
 12 13  1  0
 13 14  1  0
 13 15  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 20 21  1  0
 21 23  1  0
 23 22  2  0
 21 24  1  1
 24 25  1  0
 25 26  1  0
 26 16  1  0
 27 28  1  0
 28 30  1  0
 30 29  2  0
 28 31  1  6
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 37 36  1  1
 37 39  1  0
 39 38  2  0
 37 40  1  0
 40 41  1  1
 40 42  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 47 48  1  0
 48 50  1  0
 50 49  2  0
 48 51  1  6
 51 52  1  0
 52 53  1  0
 53 43  1  0
 54 55  1  0
 55 57  1  0
 57 56  2  0
 55 58  1  1
 58 63  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 63 59  1  0
 64 65  1  0
 65 67  1  0
 67 66  2  0
 65 68  1  6
 68 69  1  0
 68 70  1  0
 71 72  1  0
 72 74  1  0
 74 73  2  0
 72 75  1  1
 75 76  1  0
 76 77  2  0
 76 78  1  0
 79 80  1  0
 80 82  1  6
 82 81  2  0
 80 83  1  0
 83 84  1  1
 83 85  1  0
 85 86  1  0
 87 88  1  0
 88 90  1  0
 90 89  2  0
 88 91  1  1
 91 92  1  0
 92 93  1  0
 92 94  1  0
 95 96  1  0
 96 98  1  0
 98 97  2  0
 96 99  1  6
 99100  1  0
100101  1  0
100102  1  0
103104  1  0
104106  1  0
106105  2  0
104107  1  1
107109  1  0
108109  2  0
109110  1  0
110111  2  0
111112  1  0
112113  2  0
113108  1  0
114115  1  0
115117  1  0
117116  2  0
115118  1  6
118119  1  0
119120  1  0
120121  1  0
122123  1  0
123125  1  0
125124  2  0
  1127  1  0
127128  1  0
127129  2  0
M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1839.29	Molecular Weight (Monoisotopic): 1838.0713	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Beneker CM, Rovoli M, Kontopidis G, Röring M, Galda S, Braun S, Brummer T, McInnes C.. (2019) Design and Synthesis of Type-IV Inhibitors of BRAF Kinase That Block Dimerization and Overcome Paradoxical MEK/ERK Activation., 62 (8): [PMID:30977659] [10.1021/acs.jmedchem.8b01288]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source