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

ID: ALA5287669

Chembl Id: CHEMBL5287669

Max Phase: Preclinical

Molecular Formula: C24H23F3N4O

Molecular Weight: 440.47

Names and Identifiers

Canonical SMILES:  O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C24H23F3N4O/c25-24(26,27)19-8-6-18(7-9-19)15-31-22(32)20-16-29(14-17-4-2-1-3-5-17)12-10-21(20)30-13-11-28-23(30)31/h1-9H,10-16H2

Standard InChI Key:  DFULPGUTXZTYKA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5287669

   ---

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: 440.47

Molecular Weight (Monoisotopic): 440.1824

AlogP: 3.88

#Rotatable Bonds: 4

Polar Surface Area: 39.15

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.13

CX LogP: 3.42

CX LogD: 2.62

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.72

Np Likeness Score: -0.98

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