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

ID: ALA5273946

Chembl Id: CHEMBL5273946

Max Phase: Preclinical

Molecular Formula: C27H33N7O

Molecular Weight: 471.61

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H33N7O/c1-19-5-6-23(30-26(35)22-14-20(15-22)18-34-12-10-33(2)11-13-34)16-25(19)32-27-29-9-7-24(31-27)21-4-3-8-28-17-21/h3-9,16-17,20,22H,10-15,18H2,1-2H3,(H,30,35)(H,29,31,32)/t20-,22+

Standard InChI Key:  DSUHCRCPYFLDMP-GRGXKFILSA-N

Alternative Forms

1. Parent:

   

   ALA5273946

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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: 471.61

Molecular Weight (Monoisotopic): 471.2747

AlogP: 3.80

#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: 8.12

CX LogP: 3.44

CX LogD: 2.54

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.54

Np Likeness Score: -1.77

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