| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2407299
Max Phase: Preclinical
Molecular Formula: C23H38O4
Molecular Weight: 378.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@@]1(C)/C=C/[C@H](C(C)C)CC[C@]2(C)O[C@H]2CC/C(C)=C\[C@@H](OC(C)=O)C1
Standard InChI: InChI=1S/C23H38O4/c1-16(2)19-10-12-22(5,25-7)15-20(26-18(4)24)14-17(3)8-9-21-23(6,27-21)13-11-19/h10,12,14,16,19-21H,8-9,11,13,15H2,1-7H3/b12-10+,17-14+/t19-,20+,21-,22-,23-/m0/s1
Standard InChI Key: QZKGTJRIDWIYSB-SQSFQOCOSA-N
Associated Targets(non-human)
Hippocampus 432 Activities
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: 378.55 | Molecular Weight (Monoisotopic): 378.2770 | AlogP: 5.22 | #Rotatable Bonds: 3 |
| Polar Surface Area: 48.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.57 | CX LogD: 4.57 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.38 | Np Likeness Score: 3.16 |
References
| 1. Eterović VA, Del Valle-Rodriguez A, Pérez D, Carrasco M, Khanfar MA, El Sayed KA, Ferchmin PA.. (2013) Protective activity of (1S,2E,4R,6R,7E,11E)-2,7,11-cembratriene-4,6-diol analogues against diisopropylfluorophosphate neurotoxicity: preliminary structure-activity relationship and pharmacophore modeling., 21 (15): [PMID:23769165] [10.1016/j.bmc.2013.05.018] |
Source
Source(1):