ID: ALA3793730
Chembl Id: CHEMBL3793730
PubChem CID: 25220924
Max Phase: Preclinical
Molecular Formula: C17H11NO2
Molecular Weight: 261.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1Nc2ccccc2/C1=C1/Cc2ccccc2C1=O
Standard InChI: InChI=1S/C17H11NO2/c19-16-11-6-2-1-5-10(11)9-13(16)15-12-7-3-4-8-14(12)18-17(15)20/h1-8H,9H2,(H,18,20)/b15-13+
Standard InChI Key: ORKJLUPUHHDLHC-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: 261.28 | Molecular Weight (Monoisotopic): 261.0790 | AlogP: 2.83 | #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: 11.20 | CX Basic pKa: | CX LogP: 2.84 | CX LogD: 2.84 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: 0.26 |
| 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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