N-(4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)-6-(4-methylpiperazin-1-yl)hexanamide

ID: ALA5266376

Chembl Id: CHEMBL5266376

Max Phase: Preclinical

Molecular Formula: C27H35N7O

Molecular Weight: 473.63

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)CCCCCN2CCN(C)CC2)cc1Nc1nccc(-c2cccnc2)n1

Standard InChI:  InChI=1S/C27H35N7O/c1-21-9-10-23(30-26(35)8-4-3-5-14-34-17-15-33(2)16-18-34)19-25(21)32-27-29-13-11-24(31-27)22-7-6-12-28-20-22/h6-7,9-13,19-20H,3-5,8,14-18H2,1-2H3,(H,30,35)(H,29,31,32)

Standard InChI Key:  ISJXWEABDMMEQE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5266376

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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: 473.63

Molecular Weight (Monoisotopic): 473.2903

AlogP: 4.34

#Rotatable Bonds: 10

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: 8.55

CX LogP: 3.89

CX LogD: 2.64

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.42

Np Likeness Score: -1.71

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