6,7-dimethoxy-N-(5-(4-methoxyphenyl)-1H-pyrazol-3-yl)quinazolin-4-amine

ID: ALA4081787

Chembl Id: CHEMBL4081787

PubChem CID: 137647416

Max Phase: Preclinical

Molecular Formula: C20H19N5O3

Molecular Weight: 377.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(Nc3ncnc4cc(OC)c(OC)cc34)n[nH]2)cc1

Standard InChI:  InChI=1S/C20H19N5O3/c1-26-13-6-4-12(5-7-13)15-10-19(25-24-15)23-20-14-8-17(27-2)18(28-3)9-16(14)21-11-22-20/h4-11H,1-3H3,(H2,21,22,23,24,25)

Standard InChI Key:  ZHRZUJDEOZWDOA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4081787

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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: 377.40

Molecular Weight (Monoisotopic): 377.1488

AlogP: 3.79

#Rotatable Bonds: 6

Polar Surface Area: 94.18

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.87

CX Basic pKa: 4.28

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -0.92

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