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

ID: ALA1080412

Chembl Id: CHEMBL1080412

PubChem CID: 11544050

Max Phase: Preclinical

Molecular Formula: C13H8ClF2N5

Molecular Weight: 307.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)c1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2

Standard InChI:  InChI=1S/C13H8ClF2N5/c14-7-1-2-9-8(3-7)13-17-5-19-21(13)4-10-11(12(15)16)18-6-20(9)10/h1-3,5-6,12H,4H2

Standard InChI Key:  KBFYDAGNYWSKLZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1080412

   15-Chloro-5-(difluoromethyl)-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: 307.69

Molecular Weight (Monoisotopic): 307.0436

AlogP: 3.08

#Rotatable Bonds: 1

Polar Surface Area: 48.53

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.59

CX Basic pKa: 2.91

CX LogP: 2.32

CX LogD: 2.32

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.54

Np Likeness Score: -1.37

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