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

ID: ALA5289277

Chembl Id: CHEMBL5289277

Max Phase: Preclinical

Molecular Formula: C28H26FN5O2

Molecular Weight: 483.55

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1)N1CCNCC1

Standard InChI:  InChI=1S/C28H26FN5O2/c29-22-8-11-24(26(18-22)36-19-20-4-2-1-3-5-20)25-12-13-31-28(33-25)32-23-9-6-21(7-10-23)27(35)34-16-14-30-15-17-34/h1-13,18,30H,14-17,19H2,(H,31,32,33)

Standard InChI Key:  JDADBDUYFQBXAX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289277

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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: 483.55

Molecular Weight (Monoisotopic): 483.2071

AlogP: 4.65

#Rotatable Bonds: 7

Polar Surface Area: 79.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.46

CX Basic pKa: 7.82

CX LogP: 4.67

CX LogD: 4.11

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -1.41

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