| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3758843
Max Phase: Preclinical
Molecular Formula: C23H23N3O5S2
Molecular Weight: 485.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(N2C(=O)[C@H](CCCNS(=O)(=O)c3cccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1
Standard InChI: InChI=1S/C23H23N3O5S2/c1-16-6-10-18(11-7-16)25-22(17-8-12-19(13-9-17)26(28)29)20(23(25)27)4-2-14-24-33(30,31)21-5-3-15-32-21/h3,5-13,15,20,22,24H,2,4,14H2,1H3/t20-,22-/m1/s1
Standard InChI Key: UFDDJNXJKQPECR-IFMALSPDSA-N
Associated Targets(Human)
Niemann-Pick C1-like protein 1 346 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 485.59 | Molecular Weight (Monoisotopic): 485.1079 | AlogP: 4.43 | #Rotatable Bonds: 9 |
| Polar Surface Area: 109.62 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.80 | CX Basic pKa: | CX LogP: 4.51 | CX LogD: 4.50 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.21 | Np Likeness Score: -1.41 |
References
| 1. Yuan X, Lu P, Xue X, Qin H, Fan C, Wang Y, Zhang Q.. (2016) Discovery of 2-azetidinone and 1H-pyrrole-2,5-dione derivatives containing sulfonamide group at the side chain as potential cholesterol absorption inhibitors., 26 (3): [PMID:26783178] [10.1016/j.bmcl.2015.12.077] |
Source
Source(1):