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ID: ALA1627268
Max Phase: Preclinical
Molecular Formula: C20H35NOS
Molecular Weight: 337.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCC[S+](=N)([O-])Cc1ccccc1
Standard InChI: InChI=1S/C20H35NOS/c1-2-3-4-5-6-7-8-9-10-11-15-18-23(21,22)19-20-16-13-12-14-17-20/h12-14,16-17H,2-11,15,18-19H2,1H3,(H-,21,22)
Standard InChI Key: ISISRDCUZMAGGT-UHFFFAOYSA-N
Associated Targets(non-human)
Moloney murine leukemia virus 54 Activities
Mus musculus 284745 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: 337.57 | Molecular Weight (Monoisotopic): 337.2439 | AlogP: 6.54 | #Rotatable Bonds: 14 |
| Polar Surface Area: 46.91 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.03 | CX LogP: 6.07 | CX LogD: 6.07 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.30 | Np Likeness Score: -0.01 |
References
| 1. McDonald IA, Nyce PL, Ku GS, Bowlin TL. (1993) Synthesis and biological activity of sulfoximine-modified myristic acid analogues, 3 (8): [10.1016/S0960-894X(00)80049-9] |
Source
Source(1):