3-((3-(4-chlorobenzyl)-1-methyl-2,4-dioxo-1,3,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-6(2H)-yl)methyl)benzonitrile

ID: ALA5275131

Chembl Id: CHEMBL5275131

Max Phase: Preclinical

Molecular Formula: C23H21ClN4O2

Molecular Weight: 420.90

Names and Identifiers

Canonical SMILES:  Cn1c2c(c(=O)n(Cc3ccc(Cl)cc3)c1=O)CN(Cc1cccc(C#N)c1)CC2

Standard InChI:  InChI=1S/C23H21ClN4O2/c1-26-21-9-10-27(13-18-4-2-3-17(11-18)12-25)15-20(21)22(29)28(23(26)30)14-16-5-7-19(24)8-6-16/h2-8,11H,9-10,13-15H2,1H3

Standard InChI Key:  OUHFVWVTONSREN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275131

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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: 420.90

Molecular Weight (Monoisotopic): 420.1353

AlogP: 2.68

#Rotatable Bonds: 4

Polar Surface Area: 71.03

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.54

CX LogP: 3.06

CX LogD: 2.68

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: -1.63

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