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

ID: ALA5274944

Chembl Id: CHEMBL5274944

Max Phase: Preclinical

Molecular Formula: C26H23FN4O3

Molecular Weight: 458.49

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H23FN4O3/c27-20-8-11-22(24(16-20)34-17-18-4-2-1-3-5-18)23-12-13-29-26(31-23)30-21-9-6-19(7-10-21)25(33)28-14-15-32/h1-13,16,32H,14-15,17H2,(H,28,33)(H,29,30,31)

Standard InChI Key:  WVKUOEIKIARDIK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5274944

   ---

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: 458.49

Molecular Weight (Monoisotopic): 458.1754

AlogP: 4.33

#Rotatable Bonds: 9

Polar Surface Area: 96.37

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.48

CX Basic pKa: 1.58

CX LogP: 4.30

CX LogD: 4.30

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -1.26

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