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ID: ALA536933
Max Phase: Preclinical
Molecular Formula: C20H27ClFNS
Molecular Weight: 331.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(SCCCCCC(CN)c2ccc(F)cc2)cc1.Cl
Standard InChI: InChI=1S/C20H26FNS.ClH/c1-16-6-12-20(13-7-16)23-14-4-2-3-5-18(15-22)17-8-10-19(21)11-9-17;/h6-13,18H,2-5,14-15,22H2,1H3;1H
Standard InChI Key: CWWSZIVAEMPSSG-UHFFFAOYSA-N
Associated Targets(non-human)
Pla2g1b Phospholipase A2 group 1B (27 Activities)
Rattus norvegicus (775804 Activities)
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PTGS1 Prostaglandin G/H synthase (cyclooxygenase) (160 Activities)
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Alox5 Arachidonate 5-lipoxygenase (2865 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: 331.50 | Molecular Weight (Monoisotopic): 331.1770 | AlogP: 5.53 | #Rotatable Bonds: 9 |
| Polar Surface Area: 26.02 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.80 | CX LogP: 5.77 | CX LogD: 3.45 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.48 | Np Likeness Score: -0.75 |
References
| 1. Wilkerson W, DeLucca I, Galbraith W, Harris R, Kerr J. (1993) Antiinflammatory -benzeneethanamines. III, 3 (4): [10.1016/S0960-894X(01)81260-9] |
Source
Source(1):