5-(8-Ethynyl-6-(pyridin-2-yl)-4H-benzo-[f]-imidazo-[1,5-a]-[1,4]-diazepine-3-yl)-3-isopropyl-1,2,4-oxadiazole

ID: ALA2332219

Chembl Id: CHEMBL2332219

PubChem CID: 71508414

Max Phase: Preclinical

Molecular Formula: C23H18N6O

Molecular Weight: 394.44

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(-c3nc(C(C)C)no3)ncn1-2

Standard InChI:  InChI=1S/C23H18N6O/c1-4-15-8-9-18-16(11-15)20(17-7-5-6-10-24-17)25-12-19-21(26-13-29(18)19)23-27-22(14(2)3)28-30-23/h1,5-11,13-14H,12H2,2-3H3

Standard InChI Key:  WDHURHDZQABQNW-UHFFFAOYSA-N

Associated Targets(Human)

Liver microsomes (16955 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Gabrg2 GABA A receptor alpha-5/beta-3/gamma-2 (149 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Gabra3 GABA receptor alpha-3 subunit (33 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Gabrg2 GABA A receptor alpha-2/beta-2/gamma-2 (65 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Gabrg2 GABA-A receptor; alpha-1/beta-2/gamma-2 (554 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 394.44Molecular Weight (Monoisotopic): 394.1542AlogP: 3.77#Rotatable Bonds: 3
Polar Surface Area: 81.99Molecular Species: NEUTRALHBA: 7HBD:
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 3.41CX LogP: 4.26CX LogD: 4.26
Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.49Np Likeness Score: -1.33

References

1. Namjoshi OA, Wang ZJ, Rallapalli SK, Johnson EM, Johnson YT, Ng H, Ramerstorfer J, Varagic Z, Sieghart W, Majumder S, Roth BL, Rowlett JK, Cook JM..  (2013)  Search for α3β₂/₃γ2 subtype selective ligands that are stable on human liver microsomes.,  21  (1): [PMID:23218469] [10.1016/j.bmc.2012.10.057]

Source