| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1908017
Max Phase: Preclinical
Molecular Formula: C21H30O3
Molecular Weight: 330.47
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 4-Hydroxyretinoic Acid Methylester
Synonyms from Alternative Forms(1):
Canonical SMILES: COC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(O)CCC1(C)C
Standard InChI: InChI=1S/C21H30O3/c1-15(8-7-9-16(2)14-20(23)24-6)10-11-18-17(3)19(22)12-13-21(18,4)5/h7-11,14,19,22H,12-13H2,1-6H3/b9-7+,11-10+,15-8+,16-14+
Standard InChI Key: RLAYPMFOLMBAIN-XPSLGPGOSA-N
Associated Targets(Human)
UDP-glucuronosyltransferase 1-10 257 Activities
UDP-glucuronosyltransferase 1-8 233 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 330.47 | Molecular Weight (Monoisotopic): 330.2195 | AlogP: 4.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.45 | Np Likeness Score: 2.48 |
References
| 1. Tukey RH, Strassburg CP.. (2000) Human UDP-glucuronosyltransferases: metabolism, expression, and disease., 40 (1): [PMID:10836148] [10.1146/annurev.pharmtox.40.1.581] |
Source
Source(1):