5-(1-(4-tert-butylbenzyl)-1H-1,2,3-triazol-4-yl)benzene-1,2,3-triol

ID: ALA4741221

Chembl Id: CHEMBL4741221

PubChem CID: 162645926

Max Phase: Preclinical

Molecular Formula: C19H21N3O3

Molecular Weight: 339.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(Cn2cc(-c3cc(O)c(O)c(O)c3)nn2)cc1

Standard InChI:  InChI=1S/C19H21N3O3/c1-19(2,3)14-6-4-12(5-7-14)10-22-11-15(20-21-22)13-8-16(23)18(25)17(24)9-13/h4-9,11,23-25H,10H2,1-3H3

Standard InChI Key:  SBMPGODWJQWUKB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4741221

   ---

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: 339.40

Molecular Weight (Monoisotopic): 339.1583

AlogP: 3.41

#Rotatable Bonds: 3

Polar Surface Area: 91.40

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.34

CX Basic pKa: ┄

CX LogP: 4.41

CX LogD: 4.37

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.64

Np Likeness Score: -0.94

References

1. Xu M,Zhao C,Zhu B,Wang L,Zhou H,Yan D,Gu Q,Xu J.  (2021)  Discovering High Potent Hsp90 Inhibitors as Antinasopharyngeal Carcinoma Agents through Fragment Assembling Approach.,  64  (4.0): [PMID:33543615] [10.1021/acs.jmedchem.0c01521]

Source

Source(1):

• Scientific Literature