1-(7-Methoxy-6-(2-methoxyethoxy)quinazolin-4-yl)-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-amine

ID: ALA3763358

Chembl Id: CHEMBL3763358

PubChem CID: 127039548

Max Phase: Preclinical

Molecular Formula: C19H19N7O3

Molecular Weight: 393.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCOc1cc2c(-n3nc(-c4ccccn4)nc3N)ncnc2cc1OC

Standard InChI:  InChI=1S/C19H19N7O3/c1-27-7-8-29-16-9-12-14(10-15(16)28-2)22-11-23-18(12)26-19(20)24-17(25-26)13-5-3-4-6-21-13/h3-6,9-11H,7-8H2,1-2H3,(H2,20,24,25)

Standard InChI Key:  ZXNSGRMQSJUSGX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3763358

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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: 393.41

Molecular Weight (Monoisotopic): 393.1549

AlogP: 1.89

#Rotatable Bonds: 7

Polar Surface Area: 123.09

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.36

CX LogP: 2.23

CX LogD: 2.23

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -1.32

References

1. Min J, Guo K, Suryadevara PK, Zhu F, Holbrook G, Chen Y, Feau C, Young BM, Lemoff A, Connelly MC, Kastan MB, Guy RK..  (2016)  Optimization of a Novel Series of Ataxia-Telangiectasia Mutated Kinase Inhibitors as Potential Radiosensitizing Agents.,  59  (2): [PMID:26632965] [10.1021/acs.jmedchem.5b01092]

2. Wells CI, Kapadia NR, Couñago RM, Drewry DH..  (2018)  In depth analysis of kinase cross screening data to identify chemical starting points for inhibition of the Nek family of kinases.,  9  (1): [PMID:30108900] [10.1039/C7MD00510E]

Source

Source(1):

• Scientific Literature