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

ID: ALA4099804

Chembl Id: CHEMBL4099804

PubChem CID: 137659788

Max Phase: Preclinical

Molecular Formula: C19H16ClN5O2

Molecular Weight: 381.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2ncnc(Nc3cc(-c4ccc(Cl)cc4)[nH]n3)c2cc1OC

Standard InChI:  InChI=1S/C19H16ClN5O2/c1-26-16-7-13-15(8-17(16)27-2)21-10-22-19(13)23-18-9-14(24-25-18)11-3-5-12(20)6-4-11/h3-10H,1-2H3,(H2,21,22,23,24,25)

Standard InChI Key:  XFVUOVJZXXGWDV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4099804

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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: 381.82

Molecular Weight (Monoisotopic): 381.0993

AlogP: 4.43

#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: 4.21

CX LogD: 4.21

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -1.13

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