ID: ALA2074797
Chembl Id: CHEMBL2074797
Cas Number: 481-95-8
PubChem CID: 66415
Max Phase: Preclinical
Molecular Formula: C18H24O6S
Molecular Weight: 368.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O
Standard InChI: InChI=1S/C18H24O6S/c1-18-7-6-13-12-5-3-11(24-25(21,22)23)8-10(12)2-4-14(13)15(18)9-16(19)17(18)20/h3,5,8,13-17,19-20H,2,4,6-7,9H2,1H3,(H,21,22,23)/t13-,14-,15+,16-,17+,18+/m1/s1
Standard InChI Key: ZORQMBLUMWNJEQ-ZXXIGWHRSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 368.45 | Molecular Weight (Monoisotopic): 368.1294 | AlogP: 2.06 | #Rotatable Bonds: 2 |
| Polar Surface Area: 104.06 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -1.75 | CX Basic pKa: ┄ | CX LogP: 0.53 | CX LogD: -0.18 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: 2.05 |
| 1. Chen ZS, Hopper-Borge E, Belinsky MG, Shchaveleva I, Kotova E, Kruh GD.. (2003) Characterization of the transport properties of human multidrug resistance protein 7 (MRP7, ABCC10)., 63 (1): [PMID:12527806] [10.1124/mol.63.2.351] |
Source(1):
