ID: ALA200338
Chembl Id: CHEMBL200338
PubChem CID: 11652399
Max Phase: Preclinical
Molecular Formula: C14H13N3O3S
Molecular Weight: 303.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#CCNC(=O)CNS(=O)(=O)c1ccc2ccccc2c1
Standard InChI: InChI=1S/C14H13N3O3S/c15-7-8-16-14(18)10-17-21(19,20)13-6-5-11-3-1-2-4-12(11)9-13/h1-6,9,17H,8,10H2,(H,16,18)
Standard InChI Key: LVYWXNHSBUSHNC-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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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 303.34 | Molecular Weight (Monoisotopic): 303.0678 | AlogP: 0.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.03 | CX Basic pKa: | CX LogP: 0.22 | CX LogD: 0.22 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -1.95 |
| 1. Löser R, Schilling K, Dimmig E, Gütschow M.. (2005) Interaction of papain-like cysteine proteases with dipeptide-derived nitriles., 48 (24): [PMID:16302809] [10.1021/jm050686b] |
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