7-(3-ethynylbenzyl)-4-(4-methylbenzyl)-2,4,6,7,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(1H)-one

ID: ALA5290082

Chembl Id: CHEMBL5290082

Max Phase: Preclinical

Molecular Formula: C26H26N4O

Molecular Weight: 410.52

Names and Identifiers

Canonical SMILES:  C#Cc1cccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(C)cc2)C2=NCCN23)c1

Standard InChI:  InChI=1S/C26H26N4O/c1-3-20-5-4-6-22(15-20)16-28-13-11-24-23(18-28)25(31)30(26-27-12-14-29(24)26)17-21-9-7-19(2)8-10-21/h1,4-10,15H,11-14,16-18H2,2H3

Standard InChI Key:  VPWWJFDDBCYXBZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290082

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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: 410.52

Molecular Weight (Monoisotopic): 410.2107

AlogP: 3.15

#Rotatable Bonds: 4

Polar Surface Area: 39.15

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.92

CX LogP: 3.20

CX LogD: 2.57

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.73

Np Likeness Score: -1.22

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