ID: ALA4090968
Chembl Id: CHEMBL4090968
PubChem CID: 137644743
Max Phase: Preclinical
Molecular Formula: C7H8N2O2S
Molecular Weight: 184.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=S)/N=C1/C=C[C@H]2CO[C@@H]1O2
Standard InChI: InChI=1S/C7H8N2O2S/c8-7(12)9-5-2-1-4-3-10-6(5)11-4/h1-2,4,6H,3H2,(H2,8,12)/b9-5-/t4-,6+/m0/s1
Standard InChI Key: JTETVQDCGGRHOM-SIRJTLBZSA-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: 184.22 | Molecular Weight (Monoisotopic): 184.0306 | AlogP: -0.02 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 56.84 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.12 | CX Basic pKa: 1.59 | CX LogP: 0.66 | CX LogD: 0.66 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.54 | Np Likeness Score: 0.37 |
| 1. Czubatka-Bieńkowska A, Sarnik J, Macieja A, Galita G, Witczak ZJ, Poplawski T.. (2017) Thio-functionalized carbohydrate thiosemicarbazones and evaluation of their anticancer activity., 27 (12): [PMID:28506752] [10.1016/j.bmcl.2017.04.051] |
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