ID: ALA2407302

Max Phase: Preclinical

Molecular Formula: C21H36O2

Molecular Weight: 320.52

Molecule Type: Small molecule

Associated Items:

Representations

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

Associated Targets(non-human)

Hippocampus 432 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 320.52Molecular Weight (Monoisotopic): 320.2715AlogP: 5.44#Rotatable Bonds: 2
Polar Surface Area: 29.46Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 5.03CX LogD: 5.03
Aromatic Rings: 0Heavy Atoms: 23QED Weighted: 0.69Np Likeness Score: 3.04

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