(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-methyl-butyl]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: ALA5194182

PubChem CID: 168285814

Max Phase: Preclinical

Molecular Formula: C63H92N12O15S

Molecular Weight: 1289.57

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](CC(C)C)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/C63H92N12O15S/c1-10-36(8)53(75-55(82)42(64)28-37-14-12-11-13-15-37)63(90)73-49(32-51(79)80)60(87)68-44(26-33(2)3)56(83)71-48(31-50(65)78)59(86)70-46(29-38-16-20-40(76)21-17-38)58(85)69-45(27-34(4)5)61(88)74-52(35(6)7)62(89)72-47(30-39-18-22-41(77)23-19-39)57(84)67-43(54(66)81)24-25-91-9/h11-23,33-36,42-49,52-53,76-77H,10,24-32,64H2,1-9H3,(H2,65,78)(H2,66,81)(H,67,84)(H,68,87)(H,69,85)(H,70,86)(H,71,83)(H,72,89)(H,73,90)(H,74,88)(H,75,82)(H,79,80)/t36-,42-,43-,44-,45-,46-,47-,48-,49-,52-,53-/m0/s1

Standard InChI Key:  WXGDIUDVLZCNGA-MCQRAFFVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5194182

   ---

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: 1289.57

Molecular Weight (Monoisotopic): 1288.6526

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