ID: ALA558583
Max Phase: Preclinical
Molecular Formula: C22H31ClFNS
Molecular Weight: 359.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)c1ccc(SCCCCC(CN)c2ccc(F)cc2)cc1.Cl
Standard InChI: InChI=1S/C22H30FNS.ClH/c1-22(2,3)19-9-13-21(14-10-19)25-15-5-4-6-18(16-24)17-7-11-20(23)12-8-17;/h7-14,18H,4-6,15-16,24H2,1-3H3;1H
Standard InChI Key: GDUWIWFWQWANTN-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: 359.55 | Molecular Weight (Monoisotopic): 359.2083 | AlogP: 6.13 | #Rotatable Bonds: 8 |
| 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: 6.35 | CX LogD: 4.04 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.45 | Np Likeness Score: -0.87 |
| 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(1):
