(S)-2-((S)-1-((2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)-17,35-bis((1H-indol-3-yl)methyl)-38-amino-8,20-bis(4-aminobutyl)-2-sec-butyl-32-(3-guanidinopropyl)-29-((R)-1-hydroxyethyl)-11,26-diisobutyl-5,14,23-trimethyl-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxo-39-phenyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaazanonatriacontane)pyrrolidine-2-carboxamido)propanoic acid

ID: ALA5171305

PubChem CID: 168269445

Max Phase: Preclinical

Molecular Formula: C88H134N22O17

Molecular Weight: 1772.18

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O

Standard InChI: InChI=1S/C88H134N22O17/c1-12-49(6)71(86(125)110-39-25-35-70(110)84(123)100-53(10)87(126)127)108-75(114)52(9)97-77(116)63(32-20-22-36-89)102-82(121)67(41-48(4)5)104-74(113)51(8)99-81(120)68(43-56-45-95-61-30-18-16-28-58(56)61)106-78(117)64(33-21-23-37-90)101-73(112)50(7)98-80(119)66(40-47(2)3)107-85(124)72(54(11)111)109-79(118)65(34-24-38-94-88(92)93)103-83(122)69(44-57-46-96-62-31-19-17-29-59(57)62)105-76(115)60(91)42-55-26-14-13-15-27-55/h13-19,26-31,45-54,60,63-72,95-96,111H,12,20-25,32-44,89-91H2,1-11H3,(H,97,116)(H,98,119)(H,99,120)(H,100,123)(H,101,112)(H,102,121)(H,103,122)(H,104,113)(H,105,115)(H,106,117)(H,107,124)(H,108,114)(H,109,118)(H,126,127)(H4,92,93,94)/t49-,50-,51-,52-,53-,54+,60-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1

Standard InChI Key: DWAWPWILLFAVON-CZFFDOTJSA-N

Molfile:

 
     RDKit          2D

127132  0  0  0  0  0  0  0  0999 V2000
  -13.7643   -0.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7643   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0492    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3341   -0.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6191    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9042   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1891    0.2474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4741   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7590    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0440   -0.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3290    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6140   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8989    0.2474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1839   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7538   -0.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3238   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088    0.2474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362   -0.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    0.2474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7989   -0.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2290   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9440    0.2474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3740    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0891   -0.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8041    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5191   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2341    0.2474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9492   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6641    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3792   -0.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1493    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3142    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0843    1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2768    2.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0468    2.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6244    1.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2669    3.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6718    2.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7367    1.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6993   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2868   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4618   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6641    1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9492   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6641   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2341   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2341   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5191   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8041    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3740    1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9440   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9440   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2290   -2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2290   -3.4651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2290   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2290    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9440    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2290    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839    1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589    1.7600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    2.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463    3.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438    3.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938    3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3238   -2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3238   -3.4651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3238   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689    1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1839   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7538   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6140   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3290    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6140    1.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0440    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7590    1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4741   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1891   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1891   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9042   -2.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9042   -3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6191   -3.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1891   -3.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9042   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6191    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9042    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1616    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6115    1.7600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0241    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8216    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3717    2.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1242    3.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2990    3.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7491    3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0492    1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4792    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1943   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9094    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6244   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6244   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9094   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1943   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 38 37  1  6
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 44 48  1  1
 42 49  2  0
 41 50  1  0
 51 50  1  0
 52 51  1  0
 52 40  1  0
 39 53  2  0
 38 54  1  0
 54 55  1  1
 54 56  1  0
 56 57  1  0
 36 58  2  0
 35 59  1  1
 33 60  2  0
 32 61  1  6
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 30 66  2  0
 29 67  1  1
 67 68  1  0
 68 69  1  0
 68 70  1  0
 27 71  2  0
 26 72  1  6
 24 73  2  0
 23 74  1  1
 74 75  1  0
 76 75  2  0
 77 76  1  0
 78 77  1  0
 75 79  1  0
 79 78  2  0
 80 79  1  0
 81 80  2  0
 82 81  1  0
 78 83  1  0
 83 82  2  0
 21 84  2  0
 20 85  1  6
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 18 90  2  0
 17 91  1  1
 15 92  2  0
 14 93  1  6
 93 94  1  0
 94 95  1  0
 94 96  1  0
 12 97  2  0
 11 98  1  0
 98 99  1  1
 98100  1  0
  9101  2  0
  8102  1  6
102103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
106108  2  0
  6109  2  0
  5110  1  1
110111  1  0
112111  2  0
113112  1  0
114113  1  0
111115  1  0
115114  2  0
116115  1  0
117116  2  0
118117  1  0
114119  1  0
119118  2  0
  3120  2  0
  2121  1  1
121122  1  0
123122  2  0
124123  1  0
125124  2  0
126125  1  0
122127  1  0
127126  2  0
M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	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:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1772.18	Molecular Weight (Monoisotopic): 1771.0297	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. Monteiro ML, Lima DB, Freire KA, Nicolaski Pedron C, Magalhães EP, Silva BP, García-Jareño AB, De Oliveira CS, Nunes JVS, Marinho MM, Menezes RRPPB, Orzaéz M, Oliveira Junior VX, Martins AMC.. (2022) Rational design of a trypanocidal peptide derived from Dinoponera quadriceps venom., 241 [PMID:35933786] [10.1016/j.ejmech.2022.114624]

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source