(4-((4-(2-(Benzyloxy)-4-fluorophenyl)pyrimidin-2-yl)amino)phenyl)(4-methylpiperazin-1-yl)methanone

ID: ALA5270774

Chembl Id: CHEMBL5270774

Max Phase: Preclinical

Molecular Formula: C29H28FN5O2

Molecular Weight: 497.57

Names and Identifiers

Canonical SMILES:  CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(F)cc4OCc4ccccc4)n3)cc2)CC1

Standard InChI:  InChI=1S/C29H28FN5O2/c1-34-15-17-35(18-16-34)28(36)22-7-10-24(11-8-22)32-29-31-14-13-26(33-29)25-12-9-23(30)19-27(25)37-20-21-5-3-2-4-6-21/h2-14,19H,15-18,20H2,1H3,(H,31,32,33)

Standard InChI Key:  AHQHEHDDNPVVAB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270774

   ---

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: 497.57

Molecular Weight (Monoisotopic): 497.2227

AlogP: 4.99

#Rotatable Bonds: 7

Polar Surface Area: 70.59

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.46

CX Basic pKa: 6.90

CX LogP: 5.06

CX LogD: 4.94

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.39

Np Likeness Score: -1.47

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