ID: ALA3794373
Chembl Id: CHEMBL3794373
PubChem CID: 137175039
Max Phase: Preclinical
Molecular Formula: C16H9NO3
Molecular Weight: 263.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1Nc2ccccc2/C1=C1/Oc2ccccc2C1=O
Standard InChI: InChI=1S/C16H9NO3/c18-14-10-6-2-4-8-12(10)20-15(14)13-9-5-1-3-7-11(9)17-16(13)19/h1-8H,(H,17,19)/b15-13-
Standard InChI Key: GVDHVDRGDXBOGN-SQFISAMPSA-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: 263.25 | Molecular Weight (Monoisotopic): 263.0582 | AlogP: 2.63 | #Rotatable Bonds: 0 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.85 | CX Basic pKa: | CX LogP: 2.15 | CX LogD: 2.15 |
| 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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