ID: ALA3349339
Chembl Id: CHEMBL3349339
PubChem CID: 11530890
Max Phase: Preclinical
Molecular Formula: C18H24O5S
Molecular Weight: 352.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CC[C@H]2O
Standard InChI: InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,17-,18+/m1/s1
Standard InChI Key: QZIGLSSUDXBTLJ-SFFUCWETSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 352.45 | Molecular Weight (Monoisotopic): 352.1344 | AlogP: 3.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.83 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -1.80 | CX Basic pKa: | CX LogP: 1.57 | CX LogD: 0.89 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.80 | Np Likeness Score: 1.81 |
| 1. Zelcer N, Reid G, Wielinga P, Kuil A, van der Heijden I, Schuetz JD, Borst P.. (2003) Steroid and bile acid conjugates are substrates of human multidrug-resistance protein (MRP) 4 (ATP-binding cassette C4)., 371 (1): [PMID:12523936] [10.1042/bj20021886] |
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