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

ID: ALA5188229

PubChem CID: 168278990

Max Phase: Preclinical

Molecular Formula: C61H88N10O15S2

Molecular Weight: 1265.56

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](C)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(=O)O)C(C)C

Standard InChI:  InChI=1S/C61H88N10O15S2/c1-10-35(6)51(71-53(77)42(62)29-37-14-12-11-13-15-37)60(84)69-48(32-49(74)75)58(82)67-45(28-33(2)3)55(79)63-36(7)52(76)66-46(30-38-16-20-40(72)21-17-38)56(80)64-43(24-26-87-8)54(78)70-50(34(4)5)59(83)68-47(31-39-18-22-41(73)23-19-39)57(81)65-44(61(85)86)25-27-88-9/h11-23,33-36,42-48,50-51,72-73H,10,24-32,62H2,1-9H3,(H,63,79)(H,64,80)(H,65,81)(H,66,76)(H,67,82)(H,68,83)(H,69,84)(H,70,78)(H,71,77)(H,74,75)(H,85,86)/t35-,36-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1

Standard InChI Key:  OBZWRVKJOABESI-LUMLJNENSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5188229

   ---

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: 1265.56

Molecular Weight (Monoisotopic): 1264.5872

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