4-((4-(4-Fluoro-2-methoxyphenyl)pyrimidin-2-yl)amino)-N-(2-(methylamino)ethyl)benzamide

ID: ALA5279313

Chembl Id: CHEMBL5279313

Max Phase: Preclinical

Molecular Formula: C21H22FN5O2

Molecular Weight: 395.44

Names and Identifiers

Canonical SMILES:  CNCCNC(=O)c1ccc(Nc2nccc(-c3ccc(F)cc3OC)n2)cc1

Standard InChI:  InChI=1S/C21H22FN5O2/c1-23-11-12-24-20(28)14-3-6-16(7-4-14)26-21-25-10-9-18(27-21)17-8-5-15(22)13-19(17)29-2/h3-10,13,23H,11-12H2,1-2H3,(H,24,28)(H,25,26,27)

Standard InChI Key:  WHHOMDRWFITYTB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279313

   ---

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: 395.44

Molecular Weight (Monoisotopic): 395.1758

AlogP: 2.98

#Rotatable Bonds: 8

Polar Surface Area: 88.17

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.48

CX Basic pKa: 9.58

CX LogP: 2.90

CX LogD: 0.75

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -1.21

References

1. Xu Z, Zhang B, Liu Z, Gou S..  (2022)  Design, synthesis and anticancer evaluation of selective 2,4-disubstituted pyrimidine CDK9 inhibitors.,  244  [PMID:36332552] [10.1016/j.ejmech.2022.114875]

Source

Source(1):

• Scientific Literature