(1R,3S)-N-(4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)-3-((4-methylpiperazin-1-yl)methyl)cyclopentane-1-carboxamide

ID: ALA5275489

Chembl Id: CHEMBL5275489

Max Phase: Preclinical

Molecular Formula: C28H35N7O

Molecular Weight: 485.64

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)[C@@H]2CC[C@H](CN3CCN(C)CC3)C2)cc1Nc1nccc(-c2cccnc2)n1

Standard InChI:  InChI=1S/C28H35N7O/c1-20-5-8-24(17-26(20)33-28-30-11-9-25(32-28)23-4-3-10-29-18-23)31-27(36)22-7-6-21(16-22)19-35-14-12-34(2)13-15-35/h3-5,8-11,17-18,21-22H,6-7,12-16,19H2,1-2H3,(H,31,36)(H,30,32,33)/t21-,22+/m0/s1

Standard InChI Key:  CYDVCCLKFOWUEI-FCHUYYIVSA-N

Alternative Forms

1. Parent:

   

   ALA5275489

   ---

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: 485.64

Molecular Weight (Monoisotopic): 485.2903

AlogP: 4.19

#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: 12.69

CX Basic pKa: 8.33

CX LogP: 3.89

CX LogD: 2.83

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.52

Np Likeness Score: -1.72

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