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

ID: ALA5286512

Chembl Id: CHEMBL5286512

Max Phase: Preclinical

Molecular Formula: C30H30FN5O3

Molecular Weight: 527.60

Names and Identifiers

Canonical SMILES:  O=C(NCCN1CCOCC1)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1

Standard InChI:  InChI=1S/C30H30FN5O3/c31-24-8-11-26(28(20-24)39-21-22-4-2-1-3-5-22)27-12-13-33-30(35-27)34-25-9-6-23(7-10-25)29(37)32-14-15-36-16-18-38-19-17-36/h1-13,20H,14-19,21H2,(H,32,37)(H,33,34,35)

Standard InChI Key:  LDOJXHHBFKWNIW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5286512

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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: 527.60

Molecular Weight (Monoisotopic): 527.2333

AlogP: 4.67

#Rotatable Bonds: 10

Polar Surface Area: 88.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.48

CX Basic pKa: 6.07

CX LogP: 4.79

CX LogD: 4.77

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.31

Np Likeness Score: -1.65

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