ID: ALA1078580
Chembl Id: CHEMBL1078580
PubChem CID: 46882232
Max Phase: Preclinical
Molecular Formula: C13H10BrN5
Molecular Weight: 316.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2
Standard InChI: InChI=1S/C13H10BrN5/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: PVBWXOPKUUTANH-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 316.16 | Molecular Weight (Monoisotopic): 315.0120 | AlogP: 2.56 | #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: 10.37 | CX Basic pKa: 4.68 | CX LogP: 2.07 | CX LogD: 2.07 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.50 | Np Likeness Score: -1.09 |
| 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] |
| 2. Buettelmann B, Ballard TM, Gasser R, Fischer H, Hernandez MC, Knoflach F, Knust H, Stadler H, Thomas AW, Trube G.. (2009) Imidazo[1,5-a][1,2,4]-triazolo[1,5-d][1,4]benzodiazepines as potent and highly selective GABAA alpha5 inverse agonists with potential for the treatment of cognitive dysfunction., 19 (20): [PMID:19740657] [10.1016/j.bmcl.2009.08.027] |
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