3-((5-oxo-4-(4-(trifluoromethyl)benzyl)-1,2,4,5,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-7(6H)-yl)methyl)benzonitrile

ID: ALA5287429

Chembl Id: CHEMBL5287429

Max Phase: Preclinical

Molecular Formula: C25H22F3N5O

Molecular Weight: 465.48

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H22F3N5O/c26-25(27,28)20-6-4-17(5-7-20)15-33-23(34)21-16-31(14-19-3-1-2-18(12-19)13-29)10-8-22(21)32-11-9-30-24(32)33/h1-7,12H,8-11,14-16H2

Standard InChI Key:  NVOUCUCJXNWNGM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5287429

   ---

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: 465.48

Molecular Weight (Monoisotopic): 465.1776

AlogP: 3.75

#Rotatable Bonds: 4

Polar Surface Area: 62.94

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.56

CX LogP: 3.27

CX LogD: 2.89

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.69

Np Likeness Score: -1.38

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