ID: ALA1396943
Chembl Id: CHEMBL1396943
Cas Number: 899740-03-5
PubChem CID: 7423358
Max Phase: Preclinical
Molecular Formula: C19H22N2O5S
Molecular Weight: 390.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(Cc1ccccc1)S(=O)(=O)CCNC(=O)c1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C19H22N2O5S/c1-2-21(13-15-6-4-3-5-7-15)27(23,24)11-10-20-19(22)16-8-9-17-18(12-16)26-14-25-17/h3-9,12H,2,10-11,13-14H2,1H3,(H,20,22)
Standard InChI Key: LYANOAMTCWPTNZ-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: 390.46 | Molecular Weight (Monoisotopic): 390.1249 | AlogP: 2.00 | #Rotatable Bonds: 8 |
| Polar Surface Area: 84.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.64 | CX LogD: 1.64 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.75 | Np Likeness Score: -1.29 |
| 1. PubChem BioAssay data set, |
Source(1):
