ID: ALA5187130

Max Phase: Preclinical

Molecular Formula: C22H24FNO

Molecular Weight: 337.44

Associated Items:

Representations

Canonical SMILES:  O[C@@H](CN1[C@@H]2CC[C@H]1C/C(=C\c1ccc(F)cc1)C2)c1ccccc1

Standard InChI:  InChI=1S/C22H24FNO/c23-19-8-6-16(7-9-19)12-17-13-20-10-11-21(14-17)24(20)15-22(25)18-4-2-1-3-5-18/h1-9,12,20-22,25H,10-11,13-15H2/b17-12-/t20-,21+,22+/m1/s1

Standard InChI Key:  QAKIFANVEMXIBS-LGNPHWTCSA-N

Associated Targets(Human)

ALB Tchem Serum albumin (2651 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

SIGMAR1 Sigma-1 receptor (3326 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Tmem97 Sigma intracellular receptor 2 (922 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 337.44Molecular Weight (Monoisotopic): 337.1842AlogP: 4.57#Rotatable Bonds: 4
Polar Surface Area: 23.47Molecular Species: BASEHBA: 2HBD: 1
#RO5 Violations: 0HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 9.38CX LogP: 4.35CX LogD: 2.37
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.88Np Likeness Score: -0.50

References

1. Bechthold E, Schreiber JA, Ritter N, Schepmann D, Daniliuc C, Seebohm G, Wünsch B..  (2022)  Synthesis and biological evaluation of conformationally restricted GluN2B ligands derived from eliprodil.,  237  [PMID:35468513] [10.1016/j.ejmech.2022.114359]
2. Bechthold E, Schreiber JA, Ritter N, Grey L, Schepmann D, Daniliuc C, González-Cano R, Nieto FR, Seebohm G, Wünsch B..  (2022)  Synthesis of tropane-based σ1 receptor antagonists with antiallodynic activity.,  230  [PMID:35065412] [10.1016/j.ejmech.2022.114113]

Source