4-((4-(2-(Benzyloxy)-4-fluorophenyl)pyrimidin-2-yl)amino)-N-(3-morpholinopropyl)benzamide

ID: ALA5281462

Chembl Id: CHEMBL5281462

Max Phase: Preclinical

Molecular Formula: C31H32FN5O3

Molecular Weight: 541.63

Names and Identifiers

Canonical SMILES:  O=C(NCCCN1CCOCC1)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1

Standard InChI:  InChI=1S/C31H32FN5O3/c32-25-9-12-27(29(21-25)40-22-23-5-2-1-3-6-23)28-13-15-34-31(36-28)35-26-10-7-24(8-11-26)30(38)33-14-4-16-37-17-19-39-20-18-37/h1-3,5-13,15,21H,4,14,16-20,22H2,(H,33,38)(H,34,35,36)

Standard InChI Key:  MHVKSXUVPHRZIZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281462

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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: 541.63

Molecular Weight (Monoisotopic): 541.2489

AlogP: 5.06

#Rotatable Bonds: 11

Polar Surface Area: 88.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.48

CX Basic pKa: 7.01

CX LogP: 4.85

CX LogD: 4.70

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.26

Np Likeness Score: -1.57

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