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ID: ALA3087302
Max Phase: Preclinical
Molecular Formula: C11H8ClNO2S
Molecular Weight: 253.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)/C(=C/c2ccccc2Cl)CS1
Standard InChI: InChI=1S/C11H8ClNO2S/c12-9-4-2-1-3-7(9)5-8-6-16-11(15)13-10(8)14/h1-5H,6H2,(H,13,14,15)/b8-5+
Standard InChI Key: NKXNCVZOWAYPDG-VMPITWQZSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
MDA-MB-231 73002 Activities
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Associated Targets(non-human)
Vero 26788 Activities
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B16-F10 4610 Activities
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L1210 27553 Activities
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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 |
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Mechanisms of Action
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Properties
| Molecular Weight: 253.71 | Molecular Weight (Monoisotopic): 252.9964 | AlogP: 2.71 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.54 | CX Basic pKa: | CX LogP: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.78 | Np Likeness Score: -0.88 |
References
| 1. Ferreira M, Assunção LS, Filippin-Monteiro FB, Filippin-Monteiro FB, Creczynski-Pasa TB, Sá MM.. (2013) Synthesis of 1,3-thiazine-2,4-diones with potential anticancer activity., 70 [PMID:24177368] [10.1016/j.ejmech.2013.10.017] |
Source
Source(1):