(3S)-4-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methoxy-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: ALA5196557

PubChem CID: 168286773

Max Phase: Preclinical

Molecular Formula: C62H90N12O16S

Molecular Weight: 1291.54

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](CCOC)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCSC)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C62H90N12O16S/c1-9-35(6)52(74-54(81)41(63)28-36-13-11-10-12-14-36)62(89)72-48(32-50(78)79)60(87)68-44(27-33(2)3)56(83)70-47(31-49(64)77)59(86)69-45(29-37-15-19-39(75)20-16-37)58(85)67-43(23-25-90-7)55(82)73-51(34(4)5)61(88)71-46(30-38-17-21-40(76)22-18-38)57(84)66-42(53(65)80)24-26-91-8/h10-22,33-35,41-48,51-52,75-76H,9,23-32,63H2,1-8H3,(H2,64,77)(H2,65,80)(H,66,84)(H,67,85)(H,68,87)(H,69,86)(H,70,83)(H,71,88)(H,72,89)(H,73,82)(H,74,81)(H,78,79)/t35-,41-,42-,43-,44-,45-,46-,47-,48-,51-,52-/m0/s1

Standard InChI Key:  ZUOLDIVPCPAUOQ-BZWGMARWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5196557

   ---

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: 1291.54

Molecular Weight (Monoisotopic): 1290.6318

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