4-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-5-(3,4,5-trimethoxyphenyl)-2H-1,2,3-triazole

ID: ALA3740841

Chembl Id: CHEMBL3740841

PubChem CID: 59430385

Max Phase: Preclinical

Molecular Formula: C19H19N3O5

Molecular Weight: 369.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(-c2n[nH]nc2-c2ccc3c(c2)OCCO3)cc(OC)c1OC

Standard InChI:  InChI=1S/C19H19N3O5/c1-23-15-9-12(10-16(24-2)19(15)25-3)18-17(20-22-21-18)11-4-5-13-14(8-11)27-7-6-26-13/h4-5,8-10H,6-7H2,1-3H3,(H,20,21,22)

Standard InChI Key:  PMKMQVFQXFSHII-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3740841

   4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3,4,5-trimethoxyphenyl)-2H-triazole

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: 369.38

Molecular Weight (Monoisotopic): 369.1325

AlogP: 2.94

#Rotatable Bonds: 5

Polar Surface Area: 87.72

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.50

CX Basic pKa: 0.26

CX LogP: 2.61

CX LogD: 2.60

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.74

Np Likeness Score: -0.40

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