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ID: ALA384448
Max Phase: Preclinical
Molecular Formula: C16H18N6O4S5
Molecular Weight: 518.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)NC2=NCCN2C(=S)SN2CCn3c2nsc3=S)cc1OC
Standard InChI: InChI=1S/C16H18N6O4S5/c1-25-11-4-3-10(9-12(11)26-2)31(23,24)19-13-17-5-6-20(13)16(28)30-22-8-7-21-14(22)18-29-15(21)27/h3-4,9H,5-8H2,1-2H3,(H,17,19)
Standard InChI Key: ZQRYRWIRCZCNTF-UHFFFAOYSA-N
Associated Targets(Human)
KYSE-510 286 Activities
RXF 393 41971 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 518.69 | Molecular Weight (Monoisotopic): 517.9993 | AlogP: 2.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.29 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.85 | CX Basic pKa: 1.49 | CX LogP: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -1.40 |
References
| 1. Saczewski J, Brzozowski Z, Saczewski F, Bednarski PJ, Liebeke M, Gdaniec M.. (2006) Synthesis and in vitro anti-tumor activity of N-{1-[(3-thioxo-5,6-dihydroimidazo[2,1-c][1,2,4]thiadiazol-7-ylthio)thiocarbonyl]-2-imidazolidene}arylsulfonamides., 16 (14): [PMID:16682194] [10.1016/j.bmcl.2006.04.067] |
Source
Source(1):