ID: ALA57655
Chembl Id: CHEMBL57655
PubChem CID: 10519948
Max Phase: Preclinical
Molecular Formula: C18H17N3O3
Molecular Weight: 323.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C=Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
Standard InChI: InChI=1S/C18H17N3O3/c1-4-6-12-7-8-14-13(9-12)17(22)20(3)10-15-16(18(23)24-5-2)19-11-21(14)15/h6-9,11H,1,5,10H2,2-3H3
Standard InChI Key: LJRIFLWERUHAIZ-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: 323.35 | Molecular Weight (Monoisotopic): 323.1270 | AlogP: 2.43 | #Rotatable Bonds: 3 |
| 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: 2.23 | CX LogD: 2.23 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: 0.03 |
| 1. 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] |
| 2. 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] |
| 3. 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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