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

ID: ALA4080858

Chembl Id: CHEMBL4080858

Cas Number: 756805-89-7

PubChem CID: 17942760

Max Phase: Preclinical

Molecular Formula: C19H17N5O2

Molecular Weight: 347.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2ncnc(Nc3cc(-c4ccccc4)[nH]n3)c2cc1OC

Standard InChI:  InChI=1S/C19H17N5O2/c1-25-16-8-13-15(9-17(16)26-2)20-11-21-19(13)22-18-10-14(23-24-18)12-6-4-3-5-7-12/h3-11H,1-2H3,(H2,20,21,22,23,24)

Standard InChI Key:  FSKWVQYXXLTRRM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4080858

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

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: 347.38

Molecular Weight (Monoisotopic): 347.1382

AlogP: 3.78

#Rotatable Bonds: 5

Polar Surface Area: 84.95

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.86

CX Basic pKa: 4.28

CX LogP: 3.61

CX LogD: 3.61

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.57

Np Likeness Score: -0.98

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