ID: ALA3792816
Chembl Id: CHEMBL3792816
Cas Number: 127815-07-0
PubChem CID: 3770134
Max Phase: Preclinical
Molecular Formula: C11H7N3O3
Molecular Weight: 229.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NC(=O)/C(=C2/C(=O)Nc3ccccc32)N1
Standard InChI: InChI=1S/C11H7N3O3/c15-9-7(8-10(16)14-11(17)13-8)5-3-1-2-4-6(5)12-9/h1-4H,(H,12,15)(H2,13,14,16,17)/b8-7-
Standard InChI Key: XIEFGKUPNUMDCI-FPLPWBNLSA-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: 229.19 | Molecular Weight (Monoisotopic): 229.0487 | AlogP: 0.19 | #Rotatable Bonds: 0 |
| Polar Surface Area: 87.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.12 | CX Basic pKa: | CX LogP: -0.37 | CX LogD: -0.83 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.44 | Np Likeness Score: 0.17 |
| 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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