(5-amino-3-p-tolyl-1H-1,2,4-triazol-1-yl)(3,4,5-trimethoxyphenyl)methanone

ID: ALA4749493

Chembl Id: CHEMBL4749493

PubChem CID: 20898942

Max Phase: Preclinical

Molecular Formula: C19H20N4O4

Molecular Weight: 368.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)n2nc(-c3ccc(C)cc3)nc2N)cc(OC)c1OC

Standard InChI:  InChI=1S/C19H20N4O4/c1-11-5-7-12(8-6-11)17-21-19(20)23(22-17)18(24)13-9-14(25-2)16(27-4)15(10-13)26-3/h5-10H,1-4H3,(H2,20,21,22)

Standard InChI Key:  ZKTPBKKSMXHHSS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4749493

   3-(4-methylphenyl)-1-(3,4,5-trimethoxybenzoyl)-1H-1,2,4-triazol-5-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 368.39

Molecular Weight (Monoisotopic): 368.1485

AlogP: 2.55

#Rotatable Bonds: 5

Polar Surface Area: 101.49

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.71

CX LogD: 3.71

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.74

Np Likeness Score: -0.97

References

1. Malik, M. Shaheer, Ahmed, Saleh A., Althagafi, Ismail I., Ansari, Mohammed Azam, Kamal, Ahmed.  (2020)  Application of triazoles as bioisosteres and linkers in the development of microtubule targeting agents,  11  (3): [PMID:33479639] [10.1039/c9md00458k]

2. 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