ID: ALA1580505
Chembl Id: CHEMBL1580505
PubChem CID: 2525856
Max Phase: Preclinical
Molecular Formula: C16H18N2O4S2
Molecular Weight: 366.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCc1cccs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
Standard InChI: InChI=1S/C16H18N2O4S2/c19-16(17-12-14-2-1-11-23-14)13-3-5-15(6-4-13)24(20,21)18-7-9-22-10-8-18/h1-6,11H,7-10,12H2,(H,17,19)
Standard InChI Key: KVNZRCQGNSFLSY-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: 366.46 | Molecular Weight (Monoisotopic): 366.0708 | AlogP: 1.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.81 | CX Basic pKa: ┄ | CX LogP: 1.52 | CX LogD: 1.52 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.87 | Np Likeness Score: -2.70 |
| 1. PubChem BioAssay data set, |
| 2. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
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