ID: ALA2074810
Max Phase: Preclinical
Molecular Formula: C25H30O8
Molecular Weight: 458.51
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Nafenopin glucuronide
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(C)(Oc1ccc(C2CCCc3ccccc32)cc1)C(=O)O[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C25H30O8/c1-25(2,24(30)32-23-21(28)19(26)20(27)22(29)31-23)33-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18-23,26-29H,5,7,9H2,1-2H3/t18?,19-,20-,21+,22-,23-/m0/s1
Standard InChI Key: KWMAHNPHVSDAGH-RWCPEOFKSA-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: 458.51 | Molecular Weight (Monoisotopic): 458.1941 | AlogP: 1.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 125.68 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.22 | CX Basic pKa: | CX LogP: 3.17 | CX LogD: 3.17 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.50 | Np Likeness Score: 0.90 |
| 1. Jedlitschky G, Leier I, Böhme M, Buchholz U, Bar-Tana J, Keppler D.. (1994) Hepatobiliary elimination of the peroxisome proliferator nafenopin by conjugation and subsequent ATP-dependent transport across the canalicular membrane., 48 (1): [PMID:7945404] [10.1016/0006-2952(94)90147-3] |
Source(1):
