4-((4-(2-(Benzyloxy)-4-fluorophenyl)pyrimidin-2-yl)amino)-N-(2-fluoroethyl)benzamide

ID: ALA5290593

Chembl Id: CHEMBL5290593

Max Phase: Preclinical

Molecular Formula: C26H22F2N4O2

Molecular Weight: 460.48

Names and Identifiers

Canonical SMILES:  O=C(NCCF)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1

Standard InChI:  InChI=1S/C26H22F2N4O2/c27-13-15-29-25(33)19-6-9-21(10-7-19)31-26-30-14-12-23(32-26)22-11-8-20(28)16-24(22)34-17-18-4-2-1-3-5-18/h1-12,14,16H,13,15,17H2,(H,29,33)(H,30,31,32)

Standard InChI Key:  RZRMJNQFBGTNOG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290593

   ---

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: 460.48

Molecular Weight (Monoisotopic): 460.1711

AlogP: 5.30

#Rotatable Bonds: 9

Polar Surface Area: 76.14

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.48

CX Basic pKa: 1.58

CX LogP: 5.19

CX LogD: 5.19

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -1.35

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