(1r,4r)-N-(4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)cyclohexane-1-carboxamide

ID: ALA5287588

Chembl Id: CHEMBL5287588

Max Phase: Preclinical

Molecular Formula: C29H37N7O

Molecular Weight: 499.66

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)[C@H]2CC[C@H](CN3CCN(C)CC3)CC2)cc1Nc1nccc(-c2cccnc2)n1

Standard InChI:  InChI=1S/C29H37N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-5,10-13,18-19,22-23H,6-9,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)/t22-,23-

Standard InChI Key:  CPJLXVQIKQTRAU-YHBQERECSA-N

Alternative Forms

1. Parent:

   

   ALA5287588

   ---

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: 499.66

Molecular Weight (Monoisotopic): 499.3060

AlogP: 4.58

#Rotatable Bonds: 7

Polar Surface Area: 86.28

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.69

CX Basic pKa: 8.96

CX LogP: 4.33

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.49

Np Likeness Score: -1.83

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