(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoyl]amino]-3-carboxy-propanoyl]pyrrolidine-2-carboxylic acid

ID: ALA5192222

PubChem CID: 168289454

Max Phase: Preclinical

Molecular Formula: C48H82N12O16

Molecular Weight: 1083.25

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O

Standard InChI:  InChI=1S/C48H82N12O16/c1-10-24(7)37(45(72)53-28(19-32(51)61)41(68)55-30(21-34(64)65)47(74)60-18-14-16-31(60)48(75)76)58-39(66)26(9)52-43(70)35(22(3)4)57-46(73)38(25(8)11-2)59-42(69)29(20-33(62)63)54-44(71)36(23(5)6)56-40(67)27(50)15-12-13-17-49/h22-31,35-38H,10-21,49-50H2,1-9H3,(H2,51,61)(H,52,70)(H,53,72)(H,54,71)(H,55,68)(H,56,67)(H,57,73)(H,58,66)(H,59,69)(H,62,63)(H,64,65)(H,75,76)/t24-,25-,26-,27-,28-,29-,30-,31-,35-,36-,37-,38-/m0/s1

Standard InChI Key:  NQEJDXWZOONROE-FGUQEMMXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5192222

   ---

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: 1083.25

Molecular Weight (Monoisotopic): 1082.5972

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