ID: ALA3793833
Chembl Id: CHEMBL3793833
PubChem CID: 127053433
Max Phase: Preclinical
Molecular Formula: C17H10BrNO2
Molecular Weight: 340.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1Nc2ccc(Br)cc2/C1=C1/Cc2ccccc2C1=O
Standard InChI: InChI=1S/C17H10BrNO2/c18-10-5-6-14-12(8-10)15(17(21)19-14)13-7-9-3-1-2-4-11(9)16(13)20/h1-6,8H,7H2,(H,19,21)/b15-13+
Standard InChI Key: PZPDLMOFMOJWTG-FYWRMAATSA-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: 340.18 | Molecular Weight (Monoisotopic): 338.9895 | AlogP: 3.59 | #Rotatable Bonds: 0 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.17 | CX Basic pKa: | CX LogP: 3.61 | CX LogD: 3.61 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.75 | Np Likeness Score: -0.03 |
| 1. Evdokimov NM, Magedov IV, McBrayer D, Kornienko A.. (2016) Isatin derivatives with activity against apoptosis-resistant cancer cells., 26 (6): [PMID:26883150] [10.1016/j.bmcl.2016.02.015] |
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