3-(6,7-dimethoxyquinazolin-4-ylamino)-1H-pyrazole-4-carbonitrile

ID: ALA4097381

Chembl Id: CHEMBL4097381

PubChem CID: 137659439

Max Phase: Preclinical

Molecular Formula: C14H12N6O2

Molecular Weight: 296.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2ncnc(Nc3n[nH]cc3C#N)c2cc1OC

Standard InChI:  InChI=1S/C14H12N6O2/c1-21-11-3-9-10(4-12(11)22-2)16-7-17-14(9)19-13-8(5-15)6-18-20-13/h3-4,6-7H,1-2H3,(H2,16,17,18,19,20)

Standard InChI Key:  OQUOJUDRDBAFJQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4097381

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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: 296.29

Molecular Weight (Monoisotopic): 296.1022

AlogP: 1.99

#Rotatable Bonds: 4

Polar Surface Area: 108.74

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.24

CX Basic pKa: 4.22

CX LogP: 1.90

CX LogD: 1.90

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.76

Np Likeness Score: -1.10

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