1-(4'-bromobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethanol

ID: ALA4161975

Chembl Id: CHEMBL4161975

PubChem CID: 58580498

Max Phase: Preclinical

Molecular Formula: C17H15BrN2O

Molecular Weight: 343.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OC(Cn1ccnc1)c1ccc(-c2ccc(Br)cc2)cc1

Standard InChI:  InChI=1S/C17H15BrN2O/c18-16-7-5-14(6-8-16)13-1-3-15(4-2-13)17(21)11-20-10-9-19-12-20/h1-10,12,17,21H,11H2

Standard InChI Key:  ANRRAPSZJCDJQI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4161975

   1-[4-(4-Bromophenyl)phenyl]-2-imidazol-1-ylethanol

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: 343.22

Molecular Weight (Monoisotopic): 342.0368

AlogP: 4.05

#Rotatable Bonds: 4

Polar Surface Area: 38.05

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.99

CX Basic pKa: 6.48

CX LogP: 3.59

CX LogD: 3.55

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: -0.88

References

1. Salerno L, Amata E, Romeo G, Marrazzo A, Prezzavento O, Floresta G, Sorrenti V, Barbagallo I, Rescifina A, Pittalà V..  (2018)  Potholing of the hydrophobic heme oxygenase-1 western region for the search of potent and selective imidazole-based inhibitors.,  148  [PMID:29454190] [10.1016/j.ejmech.2018.02.007]

2. Salerno L, Floresta G, Ciaffaglione V, Gentile D, Margani F, Turnaturi R, Rescifina A, Pittalà V..  (2019)  Progress in the development of selective heme oxygenase-1 inhibitors and their potential therapeutic application.,  167  [PMID:30784878] [10.1016/j.ejmech.2019.02.027]

Source

Source(1):

• Scientific Literature