(1H-Benzoimidazol-2-yl)-phenyl-methanol

ID: ALA169412

Chembl Id: CHEMBL169412

Cas Number: 50-97-5

PubChem CID: 5792

Max Phase: Preclinical

Molecular Formula: C14H12N2O

Molecular Weight: 224.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OC(c1ccccc1)c1nc2ccccc2[nH]1

Standard InChI:  InChI=1S/C14H12N2O/c17-13(10-6-2-1-3-7-10)14-15-11-8-4-5-9-12(11)16-14/h1-9,13,17H,(H,15,16)

Standard InChI Key:  JEAWPIKEEQZLJQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA169412

   1H-Benzimidazol-2-yl(phenyl)methanol

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: 224.26

Molecular Weight (Monoisotopic): 224.0950

AlogP: 2.64

#Rotatable Bonds: 2

Polar Surface Area: 48.91

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.00

CX Basic pKa: 4.60

CX LogP: 2.50

CX LogD: 2.50

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.70

Np Likeness Score: -0.69

References

1. Murray M, Ryan AJ, Little PJ..  (1982)  Inhibition of rat hepatic microsomal aminopyrine N-demethylase activity by benzimidazole derivatives. Quantitative structure-activity relationships.,  25  (8): [PMID:7120277] [10.1021/jm00350a002]

2. PubChem BioAssay data set, 

3. Harnden MR, Bailey S, Boyd MR, Taylor DR, Wright ND..  (1978)  Thiazolinone analogues of indolmycin with antiviral and antibacterial activity.,  21  (1): [PMID:619151] [10.1021/jm00199a015]

4. Harnden MR, Bailey S, Boyd MR, Wilkinson JB, Wright ND..  (1979)  Easily hydrolyzable, water-soluble derivatives of (+/-)-alpha-5-[1-(indol-3-yl)ethyl]-2-methylamino-delta2-thiazoline-4-one, a novel antiviral compound.,  22  (2): [PMID:218010] [10.1021/jm00188a013]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays