3-chloro-10-methyl-9H-benzo[f]imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]diazepine

ID: ALA1077381

Chembl Id: CHEMBL1077381

PubChem CID: 11572585

Max Phase: Preclinical

Molecular Formula: C13H10ClN5

Molecular Weight: 271.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2

Standard InChI:  InChI=1S/C13H10ClN5/c1-8-12-5-19-13(15-6-17-19)10-4-9(14)2-3-11(10)18(12)7-16-8/h2-4,6-7H,5H2,1H3

Standard InChI Key:  FVIWEOUHYRAQKY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1077381

   15-Chloro-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

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: 271.71

Molecular Weight (Monoisotopic): 271.0625

AlogP: 2.45

#Rotatable Bonds: ┄

Polar Surface Area: 48.53

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.36

CX Basic pKa: 4.68

CX LogP: 1.91

CX LogD: 1.91

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.49

Np Likeness Score: -1.24

References

1. Knust H, Achermann G, Ballard T, Buettelmann B, Gasser R, Fischer H, Hernandez MC, Knoflach F, Koblet A, Stadler H, Thomas AW, Trube G, Waldmeier P..  (2009)  The discovery and unique pharmacological profile of RO4938581 and RO4882224 as potent and selective GABAA alpha5 inverse agonists for the treatment of cognitive dysfunction.,  19  (20): [PMID:19762240] [10.1016/j.bmcl.2009.08.053]

Source

Source(1):

• Scientific Literature