N-(1,5-diphenyl-1H-pyrazol-3-yl)-6,7-dimethoxyquinazolin-4-amine

ID: ALA4065204

Chembl Id: CHEMBL4065204

PubChem CID: 137632779

Max Phase: Preclinical

Molecular Formula: C25H21N5O2

Molecular Weight: 423.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2ncnc(Nc3cc(-c4ccccc4)n(-c4ccccc4)n3)c2cc1OC

Standard InChI:  InChI=1S/C25H21N5O2/c1-31-22-13-19-20(14-23(22)32-2)26-16-27-25(19)28-24-15-21(17-9-5-3-6-10-17)30(29-24)18-11-7-4-8-12-18/h3-16H,1-2H3,(H,26,27,28,29)

Standard InChI Key:  RPCSWMNAMGPZSE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4065204

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 423.48

Molecular Weight (Monoisotopic): 423.1695

AlogP: 5.24

#Rotatable Bonds: 6

Polar Surface Area: 74.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.78

CX Basic pKa: 4.27

CX LogP: 5.39

CX LogD: 5.39

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -0.85

References

1. Karthikeyan C, Jharia P, Waiker DK, Nusbaum AC, Amawi H, Kirwen EM, Christman R, Arudra SKC, Meijer L, Tiwari AK, Trivedi P..  (2017)  N-(1H-Pyrazol-3-yl)quinazolin-4-amines as a novel class of casein kinase 1δ/ε inhibitors: Synthesis, biological evaluation and molecular modeling studies.,  27  (12): [PMID:28487075] [10.1016/j.bmcl.2017.04.080]

Source

Source(1):

• Scientific Literature