ID: ALA1705104
Chembl Id: CHEMBL1705104
PubChem CID: 968625
Max Phase: Preclinical
Molecular Formula: C17H18N2O3S
Molecular Weight: 330.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1
Standard InChI: InChI=1S/C17H18N2O3S/c20-17(14-6-2-1-3-7-14)18-15-8-10-16(11-9-15)23(21,22)19-12-4-5-13-19/h1-3,6-11H,4-5,12-13H2,(H,18,20)
Standard InChI Key: FOIHMQOPHKNMHA-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: 330.41 | Molecular Weight (Monoisotopic): 330.1038 | AlogP: 2.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.52 | CX LogD: 2.52 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.94 | Np Likeness Score: -1.96 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
