8-Chloro-2-(4-methoxy-phenyl)-5H-3,3a,5,9b-tetraaza-cyclopenta[a]naphthalene-1,4-dione

ID: ALA191088

Chembl Id: CHEMBL191088

PubChem CID: 11405145

Max Phase: Preclinical

Molecular Formula: C16H11ClN4O3

Molecular Weight: 342.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nn3c(=O)[nH]c4ccc(Cl)cc4n3c2=O)cc1

Standard InChI:  InChI=1S/C16H11ClN4O3/c1-24-11-5-2-9(3-6-11)14-15(22)20-13-8-10(17)4-7-12(13)18-16(23)21(20)19-14/h2-8H,1H3,(H,18,23)

Standard InChI Key:  ZRRVSALMQDOQAX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA191088

   9-chloro-2-(4-methoxyphenyl)-6H-triazolo[1,2-a][1,2,4]benzotriazine-1,5-dione

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: 342.74

Molecular Weight (Monoisotopic): 342.0520

AlogP: 1.96

#Rotatable Bonds: 2

Polar Surface Area: 80.87

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.50

CX Basic pKa: ┄

CX LogP: 2.99

CX LogD: 2.99

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: -0.96

References

1. Primofiore G, Da Settimo F, Taliani S, Salerno S, Novellino E, Greco G, Cosimelli B, Besnard F, Costa B, Montali M, Martini C..  (2005)  High affinity central benzodiazepine receptor ligands: synthesis and biological evaluation of a series of phenyltriazolobenzotriazindione derivatives.,  48  (8): [PMID:15828832] [10.1021/jm0408722]

Source

Source(1):

• Scientific Literature