ID: ALA3793992
Chembl Id: CHEMBL3793992
PubChem CID: 135981028
Max Phase: Preclinical
Molecular Formula: C17H12N2O2
Molecular Weight: 276.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1Nc2ccccc2/C1=C1/Cc2ccccc2/C1=N\O
Standard InChI: InChI=1S/C17H12N2O2/c20-17-15(12-7-3-4-8-14(12)18-17)13-9-10-5-1-2-6-11(10)16(13)19-21/h1-8,21H,9H2,(H,18,20)/b15-13+,19-16+
Standard InChI Key: DHHIGDZICLINOR-FRZZLNRGSA-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: 276.30 | Molecular Weight (Monoisotopic): 276.0899 | AlogP: 2.83 | #Rotatable Bonds: 0 |
| Polar Surface Area: 61.69 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.26 | CX Basic pKa: 1.75 | CX LogP: 2.85 | CX LogD: 1.70 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.44 | Np Likeness Score: 0.13 |
| 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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