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

ID: ALA5283843

Chembl Id: CHEMBL5283843

Max Phase: Preclinical

Molecular Formula: C28H28FN5O2

Molecular Weight: 485.56

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H28FN5O2/c1-34(2)17-16-30-27(35)21-8-11-23(12-9-21)32-28-31-15-14-25(33-28)24-13-10-22(29)18-26(24)36-19-20-6-4-3-5-7-20/h3-15,18H,16-17,19H2,1-2H3,(H,30,35)(H,31,32,33)

Standard InChI Key:  LCXZICIILKXCSS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283843

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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: 485.56

Molecular Weight (Monoisotopic): 485.2227

AlogP: 4.90

#Rotatable Bonds: 10

Polar Surface Area: 79.38

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.48

CX Basic pKa: 8.51

CX LogP: 5.00

CX LogD: 3.86

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: -1.48

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