1-(3-{6,7-diphenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl}phenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinazolin-4-one

ID: ALA5285535

Chembl Id: CHEMBL5285535

Max Phase: Preclinical

Molecular Formula: C37H28N6OS

Molecular Weight: 604.74

Names and Identifiers

Canonical SMILES:  CN1C(=O)c2ccccc2N(c2cccc(-c3nnc4n3NC(c3ccccc3)=C(c3ccccc3)S4)c2)C1c1ccccc1

Standard InChI:  InChI=1S/C37H28N6OS/c1-41-35(27-18-9-4-10-19-27)42(31-23-12-11-22-30(31)36(41)44)29-21-13-20-28(24-29)34-38-39-37-43(34)40-32(25-14-5-2-6-15-25)33(45-37)26-16-7-3-8-17-26/h2-24,35,40H,1H3

Standard InChI Key:  BGBRQVSNWMLDGA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285535

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 604.74

Molecular Weight (Monoisotopic): 604.2045

AlogP: 8.04

#Rotatable Bonds: 5

Polar Surface Area: 66.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.03

CX LogP: 6.80

CX LogD: 6.80

Aromatic Rings: 6

Heavy Atoms: 45

QED Weighted: 0.21

Np Likeness Score: -0.81

References

1. Aggarwal R, Sumran G..  (2020)  An insight on medicinal attributes of 1,2,4-triazoles.,  205  [PMID:32771798] [10.1016/j.ejmech.2020.112652]

Source

Source(1):

• Scientific Literature