N-(4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)-5-(4-methylpiperazin-1-yl)pentanamide

ID: ALA5269948

Chembl Id: CHEMBL5269948

Max Phase: Preclinical

Molecular Formula: C26H33N7O

Molecular Weight: 459.60

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)CCCCN2CCN(C)CC2)cc1Nc1nccc(-c2cccnc2)n1

Standard InChI:  InChI=1S/C26H33N7O/c1-20-8-9-22(29-25(34)7-3-4-13-33-16-14-32(2)15-17-33)18-24(20)31-26-28-12-10-23(30-26)21-6-5-11-27-19-21/h5-6,8-12,18-19H,3-4,7,13-17H2,1-2H3,(H,29,34)(H,28,30,31)

Standard InChI Key:  ARNAAOGNMLSYSH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269948

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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: 459.60

Molecular Weight (Monoisotopic): 459.2747

AlogP: 3.95

#Rotatable Bonds: 9

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: 8.18

CX LogP: 3.44

CX LogD: 2.60

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: -1.80

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