2-(5-(3,4,5-Trimethoxyphenyl)-2H-1,2,3-triazol-4-yl)quinolone

ID: ALA3742024

Chembl Id: CHEMBL3742024

PubChem CID: 101886802

Max Phase: Preclinical

Molecular Formula: C20H18N4O3

Molecular Weight: 362.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(-c2n[nH]nc2-c2ccc3ccccc3n2)cc(OC)c1OC

Standard InChI:  InChI=1S/C20H18N4O3/c1-25-16-10-13(11-17(26-2)20(16)27-3)18-19(23-24-22-18)15-9-8-12-6-4-5-7-14(12)21-15/h4-11H,1-3H3,(H,22,23,24)

Standard InChI Key:  PNDSMXYPDVQZEJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3742024

   2-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]quinoline

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: 362.39

Molecular Weight (Monoisotopic): 362.1379

AlogP: 3.71

#Rotatable Bonds: 5

Polar Surface Area: 82.15

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.13

CX Basic pKa: 0.17

CX LogP: 3.64

CX LogD: 3.64

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.58

Np Likeness Score: -0.49

References

1. Madadi NR, Penthala NR, Howk K, Ketkar A, Eoff RL, Borrelli MJ, Crooks PA..  (2015)  Synthesis and biological evaluation of novel 4,5-disubstituted 2H-1,2,3-triazoles as cis-constrained analogues of combretastatin A-4.,  103  [PMID:26352674] [10.1016/j.ejmech.2015.08.041]

Source

Source(1):

• Scientific Literature