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

ID: ALA5193915

PubChem CID: 168289655

Max Phase: Preclinical

Molecular Formula: C56H85N11O16S2

Molecular Weight: 1232.49

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](C)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(=O)O)C(C)C

Standard InChI:  InChI=1S/C56H85N11O16S2/c1-10-30(6)46(67-47(73)31(7)57)55(81)65-42(27-44(71)72)53(79)61-38(23-28(2)3)49(75)63-41(26-43(58)70)52(78)62-39(24-32-11-15-34(68)16-12-32)50(76)59-36(19-21-84-8)48(74)66-45(29(4)5)54(80)64-40(25-33-13-17-35(69)18-14-33)51(77)60-37(56(82)83)20-22-85-9/h11-18,28-31,36-42,45-46,68-69H,10,19-27,57H2,1-9H3,(H2,58,70)(H,59,76)(H,60,77)(H,61,79)(H,62,78)(H,63,75)(H,64,80)(H,65,81)(H,66,74)(H,67,73)(H,71,72)(H,82,83)/t30-,31-,36-,37-,38-,39-,40-,41-,42-,45-,46-/m0/s1

Standard InChI Key:  KUOKFFKKTITVER-BKTQUBQLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5193915

   ---

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: 1232.49

Molecular Weight (Monoisotopic): 1231.5617

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