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

ID: ALA387723

Chembl Id: CHEMBL387723

PubChem CID: 16221679

Max Phase: Preclinical

Molecular Formula: C17H13N3O2

Molecular Weight: 291.31

Molecule Type: Small molecule

Names and Identifiers

Synonyms: phenoximid | phenoximid|CHEMBL387723

Canonical SMILES:  O=C(Cn1ccnc1)N1c2ccccc2Oc2ccccc21

Standard InChI:  InChI=1S/C17H13N3O2/c21-17(11-19-10-9-18-12-19)20-13-5-1-3-7-15(13)22-16-8-4-2-6-14(16)20/h1-10,12H,11H2

Standard InChI Key:  AJACSPGERJQKEM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA387723

   PHENOXIMID

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: 291.31

Molecular Weight (Monoisotopic): 291.1008

AlogP: 3.35

#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: 6.72

CX LogP: 2.04

CX LogD: 1.98

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.73

Np Likeness Score: -1.00

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