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

ID: ALA5289439

Chembl Id: CHEMBL5289439

Max Phase: Preclinical

Molecular Formula: C27H26FN5O2

Molecular Weight: 471.54

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H26FN5O2/c1-29-15-16-30-26(34)20-7-10-22(11-8-20)32-27-31-14-13-24(33-27)23-12-9-21(28)17-25(23)35-18-19-5-3-2-4-6-19/h2-14,17,29H,15-16,18H2,1H3,(H,30,34)(H,31,32,33)

Standard InChI Key:  ZWVBYGTZFRXZMW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289439

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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: 471.54

Molecular Weight (Monoisotopic): 471.2071

AlogP: 4.55

#Rotatable Bonds: 10

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: 4.62

CX LogD: 2.48

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -1.16

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