ID: ALA2088293
Max Phase: Preclinical
Molecular Formula: C20H29NaO2
Molecular Weight: 302.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H](C(=C)C)[C@]2(C)CCC(=O)[O-])C1.[Na+]
Standard InChI: InChI=1S/C20H30O2.Na/c1-6-19(4)11-9-17-15(13-19)7-8-16(14(2)3)20(17,5)12-10-18(21)22;/h6-7,16-17H,1-2,8-13H2,3-5H3,(H,21,22);/q;+1/p-1/t16-,17-,19-,20-;/m0./s1
Standard InChI Key: JKMGJBPIBGEAKS-SSKJIEBZSA-M
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: 302.46 | Molecular Weight (Monoisotopic): 302.2246 | AlogP: 5.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.98 | CX Basic pKa: | CX LogP: 4.82 | CX LogD: 2.42 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: 3.36 |
References
| 1. Di Sotto A, Carbone F, Hrelia P, Maffei F, Castelli F, Sarpietro MG, Mazzanti G.. (2012) Anticlastogenic effect in human lymphocytes by the sodium salt of 3,4-secoisopimar-4(18),7,15-trien-3-oic acid., 75 (7): [PMID:22698255] [10.1021/np3001893] |
Source
Source(1):