ID: ALA1535484
Chembl Id: CHEMBL1535484
Cas Number: 327980-41-6
PubChem CID: 2133906
Max Phase: Preclinical
Molecular Formula: C18H26N2O5S
Molecular Weight: 382.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CCCCC1
Standard InChI: InChI=1S/C18H26N2O5S/c21-18(19-15-4-2-1-3-5-15)14-25-16-6-8-17(9-7-16)26(22,23)20-10-12-24-13-11-20/h6-9,15H,1-5,10-14H2,(H,19,21)
Standard InChI Key: GVIDLIXJBAGAIK-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: 382.48 | Molecular Weight (Monoisotopic): 382.1562 | AlogP: 1.54 | #Rotatable Bonds: 6 |
| 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: 1.34 | CX LogD: 1.34 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.81 | Np Likeness Score: -1.96 |
| 1. PubChem BioAssay data set, |
| 2. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source(2):
