ID: ALA1410838
Chembl Id: CHEMBL1410838
PubChem CID: 658221
Max Phase: Preclinical
Molecular Formula: C20H19N3OS3
Molecular Weight: 413.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)C(=O)c1sc2nc(-c3cccs3)cc(-c3cccs3)c2c1N
Standard InChI: InChI=1S/C20H19N3OS3/c1-3-23(4-2)20(24)18-17(21)16-12(14-7-5-9-25-14)11-13(22-19(16)27-18)15-8-6-10-26-15/h5-11H,3-4,21H2,1-2H3
Standard InChI Key: FEQAQKXPWHKXDV-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Molecular Weight: 413.59 | Molecular Weight (Monoisotopic): 413.0690 | AlogP: 5.82 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.20 | CX LogD: 5.20 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: -2.05 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
