ID: ALA55733

Max Phase: Preclinical

Molecular Formula: C24H37NO3

Molecular Weight: 387.56

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CN(C)CCC[C@@H](O)[C@@]12CCCC3C[C@@](OCc4ccccc4)(CCC31C)O2

Standard InChI:  InChI=1S/C24H37NO3/c1-22-14-15-23(27-18-19-9-5-4-6-10-19)17-20(22)11-7-13-24(22,28-23)21(26)12-8-16-25(2)3/h4-6,9-10,20-21,26H,7-8,11-18H2,1-3H3/t20?,21-,22?,23-,24+/m1/s1

Standard InChI Key:  XMSDBHLEKDPJQE-OOXWUXADSA-N

Associated Targets(Human)

SCN1A Tclin Sodium channel alpha subunits; brain (Types I, II, III) (374 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Scn2a Sodium channel alpha subunits; brain (Types I, II, III) (344 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: 387.56Molecular Weight (Monoisotopic): 387.2773AlogP: 4.36#Rotatable Bonds: 8
Polar Surface Area: 41.93Molecular Species: BASEHBA: 4HBD: 1
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.97CX Basic pKa: 9.49CX LogP: 4.12CX LogD: 2.05
Aromatic Rings: 1Heavy Atoms: 28QED Weighted: 0.72Np Likeness Score: 1.00

References

1. Schow S, Rossignol D, Lund A, Schnee M.  (1997)  Batrachotoxin binding site antagonists,  (2): [10.1016/S0960-894X(96)00596-3]

Source