2-(benzimidazol-1-yl)-1-(phenoxazin-10-yl)-ethanone

ID: ALA224073

Chembl Id: CHEMBL224073

PubChem CID: 16221678

Max Phase: Preclinical

Molecular Formula: C21H15N3O2

Molecular Weight: 341.37

Molecule Type: Small molecule

Names and Identifiers

Synonyms: phenoxbenzimid | phenoxbenzimid|CHEMBL224073

Canonical SMILES:  O=C(Cn1cnc2ccccc21)N1c2ccccc2Oc2ccccc21

Standard InChI:  InChI=1S/C21H15N3O2/c25-21(13-23-14-22-15-7-1-2-8-16(15)23)24-17-9-3-5-11-19(17)26-20-12-6-4-10-18(20)24/h1-12,14H,13H2

Standard InChI Key:  STMUGXAFRJLBIS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA224073

   PHENOXBENZIMID

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: 341.37

Molecular Weight (Monoisotopic): 341.1164

AlogP: 4.51

#Rotatable Bonds: 2

Polar Surface Area: 47.36

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.55

CX LogP: 3.44

CX LogD: 3.44

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -1.04

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