ID: ALA1451229
Chembl Id: CHEMBL1451229
Cas Number: 87213-50-1
PubChem CID: 1032830
Max Phase: Preclinical
Molecular Formula: C17H12BrClN4
Molecular Weight: 387.67
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2
Standard InChI: InChI=1S/C17H12BrClN4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3
Standard InChI Key: BUTCFAZTKZDYCN-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: 387.67 | Molecular Weight (Monoisotopic): 385.9934 | AlogP: 4.34 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.07 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.26 | CX LogP: 3.79 | CX LogD: 3.79 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.62 | Np Likeness Score: -0.84 |
| 1. PubChem BioAssay data set, |
| 2. Golani LK, Yeunus Mian M, Ahmed T, Pandey KP, Mondal P, Sharmin D, Rezvanian S, Witkin JM, Cook JM.. (2022) Rationalizing the binding and α subtype selectivity of synthesized imidazodiazepines and benzodiazepines at GABAA receptors by using molecular docking studies., 62 [PMID:35218882] [10.1016/j.bmcl.2022.128637] |
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