4-(1-(4-Isopropylbenzyl)-1H-1,2,3-triazol-4-yl)benzene-1,2-diol

ID: ALA3585698

Chembl Id: CHEMBL3585698

PubChem CID: 137062184

Max Phase: Preclinical

Molecular Formula: C18H19N3O2

Molecular Weight: 309.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc(Cn2cc(-c3ccc(O)c(O)c3)nn2)cc1

Standard InChI:  InChI=1S/C18H19N3O2/c1-12(2)14-5-3-13(4-6-14)10-21-11-16(19-20-21)15-7-8-17(22)18(23)9-15/h3-9,11-12,22-23H,10H2,1-2H3

Standard InChI Key:  LLEWMHCIOFGAJM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3585698

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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: 309.37

Molecular Weight (Monoisotopic): 309.1477

AlogP: 3.53

#Rotatable Bonds: 4

Polar Surface Area: 71.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.75

CX Basic pKa: ┄

CX LogP: 4.42

CX LogD: 4.40

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.72

Np Likeness Score: -0.91

References

1. Xu S, Mao L, Ding P, Zhuang X, Zhou Y, Yu L, Liu Y, Nie T, Xu T, Xu Y, Liu J, Smaill J, Ren X, Wu D, Ding K..  (2015)  1-Benzyl-4-phenyl-1H-1,2,3-triazoles improve the transcriptional functions of estrogen-related receptor γ and promote the browning of white adipose.,  23  (13): [PMID:25910584] [10.1016/j.bmc.2015.03.082]

Source

Source(1):

• Scientific Literature