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

ID: ALA5271953

Chembl Id: CHEMBL5271953

Max Phase: Preclinical

Molecular Formula: C26H31N7O

Molecular Weight: 457.58

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)[C@H]2C[C@@H]2CN2CCN(C)CC2)cc1Nc1nccc(-c2cccnc2)n1

Standard InChI:  InChI=1S/C26H31N7O/c1-18-5-6-21(29-25(34)22-14-20(22)17-33-12-10-32(2)11-13-33)15-24(18)31-26-28-9-7-23(30-26)19-4-3-8-27-16-19/h3-9,15-16,20,22H,10-14,17H2,1-2H3,(H,29,34)(H,28,30,31)/t20-,22+/m1/s1

Standard InChI Key:  FPTFYJNFMAFZBH-IRLDBZIGSA-N

Alternative Forms

1. Parent:

   

   ALA5271953

   ---

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: 457.58

Molecular Weight (Monoisotopic): 457.2590

AlogP: 3.41

#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: 8.22

CX LogP: 3.00

CX LogD: 2.02

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.56

Np Likeness Score: -1.63

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