ID: ALA3793867
Chembl Id: CHEMBL3793867
Max Phase: Preclinical
Molecular Formula: C11H5BrN2O2S2
Molecular Weight: 341.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NC(=S)S/C1=C1\C(=O)Nc2ccc(Br)cc21
Standard InChI: InChI=1S/C11H5BrN2O2S2/c12-4-1-2-6-5(3-4)7(9(15)13-6)8-10(16)14-11(17)18-8/h1-3H,(H,13,15)(H,14,16,17)/b8-7-
Standard InChI Key: FYYNFIZWOMBUTO-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: 341.21 | Molecular Weight (Monoisotopic): 339.8976 | AlogP: 2.26 | #Rotatable Bonds: 0 |
| Polar Surface Area: 58.20 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.89 | CX Basic pKa: | CX LogP: 2.46 | CX LogD: 0.62 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.56 | Np Likeness Score: -1.06 |
| 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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