ID: ALA104045
Chembl Id: CHEMBL104045
PubChem CID: 474796
Max Phase: Preclinical
Molecular Formula: C11H14O5S2
Molecular Weight: 290.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1sc(SC)c(C(=O)OCC)c1O
Standard InChI: InChI=1S/C11H14O5S2/c1-4-15-9(13)6-7(12)8(10(14)16-5-2)18-11(6)17-3/h12H,4-5H2,1-3H3
Standard InChI Key: KTJAKAXEDBGSJJ-UHFFFAOYSA-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 |
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| Molecular Weight: 290.36 | Molecular Weight (Monoisotopic): 290.0283 | AlogP: 2.53 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.83 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.45 | CX Basic pKa: ┄ | CX LogP: 3.75 | CX LogD: 2.31 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.66 | Np Likeness Score: -0.71 |
| 1. Ram VJ, Goel A, Shukla P, Kapil A. (1997) Synthesis of thiophenes and thieno[3,2-c]pyran-4-ones as antileishmanial and antifungal agents, 7 (24): [10.1016/S0960-894X(97)10153-6] |
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