ID: ALA6655
Chembl Id: CHEMBL6655
PubChem CID: 630652
Max Phase: Preclinical
Molecular Formula: C17H18BrN3O3
Molecular Weight: 392.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Br)cc2C1=O
Standard InChI: InChI=1S/C17H18BrN3O3/c1-17(2,3)24-16(23)14-13-8-20(4)15(22)11-7-10(18)5-6-12(11)21(13)9-19-14/h5-7,9H,8H2,1-4H3
Standard InChI Key: IXGIOXIKQZCZIK-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: 392.25 | Molecular Weight (Monoisotopic): 391.0532 | AlogP: 3.18 | #Rotatable Bonds: 1 |
| Polar Surface Area: 64.43 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.86 | CX LogP: 2.72 | CX LogD: 2.72 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: -0.24 |
| 1. Gu ZQ, Wong G, Dominguez C, de Costa BR, Rice KC, Skolnick P.. (1993) Synthesis and evaluation of imidazo[1,5-a][1,4]benzodiazepine esters with high affinities and selectivities at "diazepam-insensitive" benzodiazepine receptors., 36 (8): [PMID:8386769] [10.1021/jm00060a007] |
| 2. Liu R, Hu RJ, Zhang P, Skolnick P, Cook JM.. (1996) Synthesis and pharmacological properties of novel 8-substituted imidazobenzodiazepines: high-affinity, selective probes for alpha 5-containing GABAA receptors., 39 (9): [PMID:8627617] [10.1021/jm950887n] |
| 3. Huang Q, Liu R, Zhang P, He X, McKernan R, Gan T, Bennett DW, Cook JM.. (1998) Predictive models for GABAA/benzodiazepine receptor subtypes: studies of quantitative structure-activity relationships for imidazobenzodiazepines at five recombinant GABAA/benzodiazepine receptor subtypes [alphaxbeta3gamma2 (x = 1-3, 5, and 6)] via comparative molecular field analysis., 41 (21): [PMID:9767648] [10.1021/jm980317y] |
| 4. Huang Q, He X, Ma C, Liu R, Yu S, Dayer CA, Wenger GR, McKernan R, Cook JM.. (2000) Pharmacophore/receptor models for GABA(A)/BzR subtypes (alpha1beta3gamma2, alpha5beta3gamma2, and alpha6beta3gamma2) via a comprehensive ligand-mapping approach., 43 (1): [PMID:10633039] [10.1021/jm990341r] |
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