(3S)-4-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-carboxy-3-methylsulfanyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methyl-butyl]amino]-3-[[(2S,3S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoic acid

ID: ALA5200619

PubChem CID: 168292128

Max Phase: Preclinical

Molecular Formula: C60H85N11O16S2

Molecular Weight: 1280.54

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCSC)C(=O)O

Standard InChI:  InChI=1S/C60H85N11O16S2/c1-8-33(4)50(71-52(78)40(61)27-35-12-10-9-11-13-35)59(85)70-47(31-49(75)76)58(84)67-43(26-32(2)3)54(80)69-46(30-48(62)74)57(83)68-45(29-37-16-20-39(73)21-17-37)55(81)64-41(22-24-88-6)53(79)63-34(5)51(77)66-44(28-36-14-18-38(72)19-15-36)56(82)65-42(60(86)87)23-25-89-7/h9-21,32-34,40-47,50,72-73H,8,22-31,61H2,1-7H3,(H2,62,74)(H,63,79)(H,64,81)(H,65,82)(H,66,77)(H,67,84)(H,68,83)(H,69,80)(H,70,85)(H,71,78)(H,75,76)(H,86,87)/t33-,34-,40-,41-,42-,43-,44-,45-,46-,47-,50-/m0/s1

Standard InChI Key:  ZOANGQNWTUSDFB-BPDDQKPDSA-N

Molfile:  

 
     RDKit          2D

 89 91  0  0  0  0  0  0  0  0999 V2000
   -9.9464    2.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9464    1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6580    1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3668    1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3668    2.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6598    2.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2349    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2349    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5236   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5236   -1.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8122    0.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1009   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1009   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8122   -1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8122   -2.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3895   -1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3895    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3895    1.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6782   -0.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9668    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9668    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2554    1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441    1.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2554    2.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2554   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2554   -1.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441    0.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -2.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    1.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099   -0.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239    1.0257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    2.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -1.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239    0.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466   -1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -2.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533   -2.6678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -2.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466   -2.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    1.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306   -0.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533    1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533    2.2568    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647    2.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533   -1.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647    0.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3874    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3874    1.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0987   -0.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8101    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8101    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5214    1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2327    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9441    1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9441    2.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6555    2.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2327    2.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5214    2.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5214   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5214   -1.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2327    0.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9441   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9441   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6555   -1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6555   -2.2574    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3668   -2.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6555    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6555    1.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3668   -0.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9463   -0.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  1  6  2  0
  7  2  1  0
  8  7  1  1
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  1
 12 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 22 24  2  0
 20 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  6
 29 30  1  0
 30 31  1  0
 30 32  1  0
 28 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  1
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  6
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 51 52  1  0
 52 46  2  0
 44 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  1
 57 58  1  0
 58 59  1  0
 59 60  1  0
 56 61  1  0
 61 62  2  0
 61 63  1  0
 63 64  1  0
 64 65  1  6
 64 66  1  0
 66 67  2  0
 66 68  1  0
 68 69  1  0
 69 70  1  1
 70 71  1  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
 74 76  2  0
 76 77  1  0
 77 71  2  0
 69 78  1  0
 78 79  2  0
 78 80  1  0
 80 81  1  0
 81 82  1  6
 82 83  1  0
 83 84  1  0
 84 85  1  0
 81 86  1  0
 86 87  2  0
 86 88  1  0
 89  8  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5200619

   ---

Molecule Features

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: 1280.54

Molecular Weight (Monoisotopic): 1279.5617

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. Yoshida J, Takayama K, Kawada M..  (2022)  Short peptides derived from hGAPDH exhibit anti-cancer activity.,  71  [PMID:35964520] [10.1016/j.bmc.2022.116953]

Source

Source(1):

• Scientific Literature