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ID: ALA3109912
Max Phase: Preclinical
Molecular Formula: C13H19FN2O2S
Molecular Weight: 286.37
Molecule Type: Small molecule
Associated Items:
ID: ALA3109912
Max Phase: Preclinical
Molecular Formula: C13H19FN2O2S
Molecular Weight: 286.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(Cc1ccc(F)cc1)NCCN1CCCC1
Standard InChI: InChI=1S/C13H19FN2O2S/c14-13-5-3-12(4-6-13)11-19(17,18)15-7-10-16-8-1-2-9-16/h3-6,15H,1-2,7-11H2
Standard InChI Key: DLBJBDOLUWZRKP-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: 286.37 | Molecular Weight (Monoisotopic): 286.1151 | AlogP: 1.34 | #Rotatable Bonds: 6 |
Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 10.38 | CX Basic pKa: 7.77 | CX LogP: 1.13 | CX LogD: 0.61 |
Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.86 | Np Likeness Score: -2.21 |
1. Al-Riyami L, Pineda MA, Rzepecka J, Huggan JK, Khalaf AI, Suckling CJ, Scott FJ, Rodgers DT, Harnett MM, Harnett W.. (2013) Designing anti-inflammatory drugs from parasitic worms: a synthetic small molecule analogue of the Acanthocheilonema viteae product ES-62 prevents development of collagen-induced arthritis., 56 (24): [PMID:24228757] [10.1021/jm401251p] |
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