ID: ALA3349337
Chembl Id: CHEMBL3349337
PubChem CID: 66706146
Max Phase: Preclinical
Molecular Formula: C18H26O6S
Molecular Weight: 272.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O.O=S(=O)(O)O
Standard InChI: InChI=1S/C18H24O2.H2O4S/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;1-5(2,3)4/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3;(H2,1,2,3,4)/t14-,15-,16+,17-,18+;/m1./s1
Standard InChI Key: LDSYPJSYQOUQMN-JOWXCZTESA-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: 272.39 | Molecular Weight (Monoisotopic): 272.1776 | AlogP: 3.61 | #Rotatable Bonds: 0 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.33 | CX Basic pKa: | CX LogP: 3.75 | CX LogD: 3.74 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.76 | Np Likeness Score: 2.24 |
| 1. Ohtsuki S, Kikkawa T, Mori S, Hori S, Takanaga H, Otagiri M, Terasaki T.. (2004) Mouse reduced in osteosclerosis transporter functions as an organic anion transporter 3 and is localized at abluminal membrane of blood-brain barrier., 309 (1): [PMID:14762099] [10.1124/jpet.103.063370] |
Source(1):
