7-Thia-4,12-diaza-benzo[a]anthracen-5-one

ID: ALA348434

Chembl Id: CHEMBL348434

Cas Number: 105774-62-7

PubChem CID: 10378116

Max Phase: Preclinical

Molecular Formula: C15H8N2OS

Molecular Weight: 264.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1cc2sc3ccccc3nc-2c2cccnc12

Standard InChI:  InChI=1S/C15H8N2OS/c18-11-8-13-15(9-4-3-7-16-14(9)11)17-10-5-1-2-6-12(10)19-13/h1-8H

Standard InChI Key:  XVULXICEZDPLLK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA348434

   5H-Pyrido[3,2-a]phenothiazin-5-one

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: 264.31

Molecular Weight (Monoisotopic): 264.0357

AlogP: 3.31

#Rotatable Bonds: ┄

Polar Surface Area: 42.85

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.14

CX LogP: 2.66

CX LogD: 2.66

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.36

Np Likeness Score: -1.09

References

1. Bolognese A, Correale G, Manfra M, Lavecchia A, Mazzoni O, Novellino E, Barone V, Pani A, Tramontano E, La Colla P, Murgioni C, Serra I, Setzu G, Loddo R..  (2002)  Antitumor agents. 1. Synthesis, biological evaluation, and molecular modeling of 5H-pyrido[3,2-a]phenoxazin-5-one, a compound with potent antiproliferative activity.,  45  (24): [PMID:12431048] [10.1021/jm020913z]

Source

Source(1):

• Scientific Literature