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

ID: ALA5203581

PubChem CID: 168293436

Max Phase: Preclinical

Molecular Formula: C53H81N11O14S2

Molecular Weight: 1160.43

Names and Identifiers

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

Standard InChI:  InChI=1S/C53H81N11O14S2/c1-9-29(6)43(55)52(77)62-40(26-42(68)69)51(76)59-36(22-27(2)3)47(72)61-39(25-41(54)67)50(75)60-37(23-30-10-14-32(65)15-11-30)49(74)58-35(19-21-80-8)46(71)64-44(28(4)5)53(78)63-38(24-31-12-16-33(66)17-13-31)48(73)57-34(45(56)70)18-20-79-7/h10-17,27-29,34-40,43-44,65-66H,9,18-26,55H2,1-8H3,(H2,54,67)(H2,56,70)(H,57,73)(H,58,74)(H,59,76)(H,60,75)(H,61,72)(H,62,77)(H,63,78)(H,64,71)(H,68,69)/t29-,34-,35-,36-,37-,38-,39-,40-,43-,44-/m0/s1

Standard InChI Key:  RYAYTWNQFRWAKR-RKMJNRQDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5203581

   ---

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: 1160.43

Molecular Weight (Monoisotopic): 1159.5406

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