Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2407302
Max Phase: Preclinical
Molecular Formula: C21H36O2
Molecular Weight: 320.52
Molecule Type: Small molecule
Associated Items:
ID: ALA2407302
Max Phase: Preclinical
Molecular Formula: C21H36O2
Molecular Weight: 320.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CO[C@@]1(C)/C=C/[C@H](C(C)C)CC/C(C)=C\CC/C(C)=C\[C@H](O)C1
Standard InChI: InChI=1S/C21H36O2/c1-16(2)19-11-10-17(3)8-7-9-18(4)14-20(22)15-21(5,23-6)13-12-19/h8,12-14,16,19-20,22H,7,9-11,15H2,1-6H3/b13-12+,17-8+,18-14+/t19-,20+,21+/m1/s1
Standard InChI Key: UCWVMPCRFWCDGY-QSBDLPQCSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 320.52 | Molecular Weight (Monoisotopic): 320.2715 | AlogP: 5.44 | #Rotatable Bonds: 2 |
Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.03 | CX LogD: 5.03 |
Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.69 | Np Likeness Score: 3.04 |
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] |
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