ID: ALA1388979
Chembl Id: CHEMBL1388979
PubChem CID: 654019
Max Phase: Preclinical
Molecular Formula: C19H24N2O5S2
Molecular Weight: 424.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
Standard InChI: InChI=1S/C19H24N2O5S2/c1-26-17-7-5-16(6-8-17)15-20-27(22,23)18-9-11-19(12-10-18)28(24,25)21-13-3-2-4-14-21/h5-12,20H,2-4,13-15H2,1H3
Standard InChI Key: JFWDNKVXUWYRPK-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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| Molecular Weight: 424.54 | Molecular Weight (Monoisotopic): 424.1127 | AlogP: 2.35 | #Rotatable Bonds: 7 |
| Polar Surface Area: 92.78 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.63 | CX Basic pKa: ┄ | CX LogP: 2.27 | CX LogD: 2.27 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.74 | Np Likeness Score: -1.60 |
| 1. PubChem BioAssay data set, |
Source(1):
