(R)-4-methyl-N-((S)-4-methyl-1-oxo-1-(((S)-1-oxohexan-2-yl)amino)pentan-2-yl)-2-propionamidopentanamide

ID: ALA5290569

Chembl Id: CHEMBL5290569

Max Phase: Preclinical

Molecular Formula: C21H39N3O4

Molecular Weight: 397.56

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H39N3O4/c1-7-9-10-16(13-25)22-20(27)18(12-15(5)6)24-21(28)17(11-14(3)4)23-19(26)8-2/h13-18H,7-12H2,1-6H3,(H,22,27)(H,23,26)(H,24,28)/t16-,17+,18-/m0/s1

Standard InChI Key:  QOEYAPYNBRIKGN-KSZLIROESA-N

Alternative Forms

1. Parent:

   

   ALA5290569

   ---

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: 397.56

Molecular Weight (Monoisotopic): 397.2941

AlogP: 2.33

#Rotatable Bonds: 14

Polar Surface Area: 104.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.50

CX Basic pKa: ┄

CX LogP: 2.63

CX LogD: 2.63

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.39

Np Likeness Score: 0.31

References

1. Song R, Qiao W, He J, Huang J, Luo Y, Yang T..  (2021)  Proteases and Their Modulators in Cancer Therapy: Challenges and Opportunities.,  64  (6.0): [PMID:33656892] [10.1021/acs.jmedchem.0c01640]

Source

Source(1):

• Scientific Literature