ID: ALA2448598
Chembl Id: CHEMBL2448598
PubChem CID: 70682635
Max Phase: Preclinical
Molecular Formula: C25H39N4O11P
Molecular Weight: 602.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)c1ccc([N+](=O)[O-])c2nonc12)OC(=O)CCCCC
Standard InChI: InChI=1S/C25H39N4O11P/c1-5-7-9-11-22(30)36-17-19(39-23(31)12-10-8-6-2)18-38-41(34,35)37-16-15-29(3,4)21-14-13-20(28(32)33)24-25(21)27-40-26-24/h13-14,19H,5-12,15-18H2,1-4H3
Standard InChI Key: SHDKMRZASDFUQX-UHFFFAOYSA-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: 602.58 | Molecular Weight (Monoisotopic): 602.2353 | AlogP: 3.82 | #Rotatable Bonds: 20 |
| Polar Surface Area: 193.25 | Molecular Species: ACID | HBA: 13 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.85 | CX Basic pKa: | CX LogP: 0.52 | CX LogD: 2.54 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.05 | Np Likeness Score: 0.01 |
| 1. Huang Z, Chang X, Riordan JR, Huang Y.. (2004) Fluorescent modified phosphatidylcholine floppase activity of reconstituted multidrug resistance-associated protein MRP1., 1660 (1): [PMID:14757231] [10.1016/j.bbamem.2003.11.010] |
Source(1):
