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

ID: ALA1078985

Chembl Id: CHEMBL1078985

PubChem CID: 11522889

Max Phase: Preclinical

Molecular Formula: C12H7BrClN5

Molecular Weight: 336.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2

Standard InChI:  InChI=1S/C12H7BrClN5/c13-7-1-2-9-8(3-7)12-15-5-17-19(12)4-10-11(14)16-6-18(9)10/h1-3,5-6H,4H2

Standard InChI Key:  LLJUUCOIBTZXIJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1078985

   15-Bromo-5-chloro-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: 336.58

Molecular Weight (Monoisotopic): 334.9573

AlogP: 2.91

#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: 9.57

CX Basic pKa: 2.19

CX LogP: 2.77

CX LogD: 2.76

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.50

Np Likeness Score: -1.20

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