3-(6,7-dimethoxyquinazolin-4-ylamino)-1H-pyrazol-5-ol

ID: ALA4070204

Chembl Id: CHEMBL4070204

PubChem CID: 137638906

Max Phase: Preclinical

Molecular Formula: C13H13N5O3

Molecular Weight: 287.28

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H13N5O3/c1-20-9-3-7-8(4-10(9)21-2)14-6-15-13(7)16-11-5-12(19)18-17-11/h3-6H,1-2H3,(H3,14,15,16,17,18,19)

Standard InChI Key:  IDAIFIZBEJFFJM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4070204

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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: 287.28

Molecular Weight (Monoisotopic): 287.1018

AlogP: 1.82

#Rotatable Bonds: 4

Polar Surface Area: 105.18

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.28

CX Basic pKa: 2.75

CX LogP: 0.65

CX LogD: 0.14

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: -0.70

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