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ID: ALA83686
Max Phase: Preclinical
Molecular Formula: C16H10ClNO3
Molecular Weight: 299.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CN1C(=O)C(=O)c2ccccc21)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C16H10ClNO3/c17-11-7-5-10(6-8-11)14(19)9-18-13-4-2-1-3-12(13)15(20)16(18)21/h1-8H,9H2
Standard InChI Key: XZZXOUNMODASMA-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 299.71 | Molecular Weight (Monoisotopic): 299.0349 | AlogP: 2.75 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.45 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.65 | CX LogD: 2.65 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.65 | Np Likeness Score: -1.09 |
References
| 1. Shuttleworth SJ, Nasturica D, Gervais C, Siddiqui MA, Rando RF, Lee N.. (2000) Parallel synthesis of isatin-based serine protease inhibitors., 10 (22): [PMID:11086715] [10.1016/s0960-894x(00)00523-0] |
| 2. PubChem BioAssay data set, |
