ID: ALA1712433
Chembl Id: CHEMBL1712433
PubChem CID: 2091610
Max Phase: Preclinical
Molecular Formula: C16H24N2O3S2
Molecular Weight: 356.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1CCN(C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)CC1
Standard InChI: InChI=1S/C16H24N2O3S2/c1-13-4-8-17(9-5-13)16(19)14-6-10-18(11-7-14)23(20,21)15-3-2-12-22-15/h2-3,12-14H,4-11H2,1H3
Standard InChI Key: YMGSRMRDGOQISG-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: 356.51 | Molecular Weight (Monoisotopic): 356.1228 | AlogP: 2.41 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.69 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.82 | CX LogD: 1.82 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.84 | Np Likeness Score: -2.36 |
| 1. PubChem BioAssay data set, |
Source(1):
