ID: ALA127337
Chembl Id: CHEMBL127337
PubChem CID: 9843361
Max Phase: Preclinical
Molecular Formula: C13H14Br2N2O2
Molecular Weight: 390.08
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc2c(CCNC(C)=O)c(Br)[nH]c2cc1Br
Standard InChI: InChI=1S/C13H14Br2N2O2/c1-7(18)16-4-3-8-9-5-12(19-2)10(14)6-11(9)17-13(8)15/h5-6,17H,3-4H2,1-2H3,(H,16,18)
Standard InChI Key: AEPQBPVSJSMGAD-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: 390.08 | Molecular Weight (Monoisotopic): 387.9422 | AlogP: 3.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.92 | CX Basic pKa: ┄ | CX LogP: 2.39 | CX LogD: 2.39 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: 0.17 |
| 1. Mor M, Rivara S, Silva C, Bordi F, Plazzi PV, Spadoni G, Diamantini G, Balsamini C, Tarzia G, Fraschini F, Lucini V, Nonno R, Stankov BM.. (1998) Melatonin receptor ligands: synthesis of new melatonin derivatives and comprehensive comparative molecular field analysis (CoMFA) study., 41 (20): [PMID:9748358] [10.1021/jm9810093] |
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