N-(4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)-3-((4-methylpiperazin-1-yl)methyl)bicyclo[1.1.1]pentane-1-carboxamide

ID: ALA5279557

Chembl Id: CHEMBL5279557

Max Phase: Preclinical

Molecular Formula: C28H33N7O

Molecular Weight: 483.62

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)C23CC(CN4CCN(C)CC4)(C2)C3)cc1Nc1nccc(-c2cccnc2)n1

Standard InChI:  InChI=1S/C28H33N7O/c1-20-5-6-22(14-24(20)33-26-30-9-7-23(32-26)21-4-3-8-29-15-21)31-25(36)28-16-27(17-28,18-28)19-35-12-10-34(2)11-13-35/h3-9,14-15H,10-13,16-19H2,1-2H3,(H,31,36)(H,30,32,33)

Standard InChI Key:  ABGKHMXASJJJCG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279557

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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: 483.62

Molecular Weight (Monoisotopic): 483.2747

AlogP: 3.95

#Rotatable Bonds: 7

Polar Surface Area: 86.28

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.68

CX Basic pKa: 8.03

CX LogP: 3.47

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.53

Np Likeness Score: -1.44

References

1. Subbaiah MAM, Meanwell NA..  (2021)  Bioisosteres of the Phenyl Ring: Recent Strategic Applications in Lead Optimization and Drug Design.,  64  (19.0): [PMID:34591488] [10.1021/acs.jmedchem.1c01215]

Source

Source(1):

• Scientific Literature