N-(anthracen-9-yl)-imidazole

ID: ALA224072

Chembl Id: CHEMBL224072

PubChem CID: 16221680

Max Phase: Preclinical

Molecular Formula: C17H12N2

Molecular Weight: 244.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2c(-n3ccnc3)c3ccccc3cc2c1

Standard InChI:  InChI=1S/C17H12N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)17(15)19-10-9-18-12-19/h1-12H

Standard InChI Key:  FYJJOSKHOWCDQC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA224072

   1-Anthracen-9-ylimidazole

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: 244.30

Molecular Weight (Monoisotopic): 244.1000

AlogP: 4.18

#Rotatable Bonds: 1

Polar Surface Area: 17.82

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.02

CX LogP: 3.72

CX LogD: 3.70

Aromatic Rings: 4

Heavy Atoms: 19

QED Weighted: 0.46

Np Likeness Score: -0.87

References

1. Vock CA, Ang WH, Scolaro C, Phillips AD, Lagopoulos L, Juillerat-Jeanneret L, Sava G, Scopelliti R, Dyson PJ..  (2007)  Development of ruthenium antitumor drugs that overcome multidrug resistance mechanisms.,  50  (9): [PMID:17419606] [10.1021/jm070039f]

Source

Source(1):

• Scientific Literature