ID: ALA2336941

Max Phase: Preclinical

Molecular Formula: C25H47NO

Molecular Weight: 377.66

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](N3CCC(C)CC3)CC[C@]12C

Standard InChI:  InChI=1S/C25H47NO/c1-18(2)8-7-9-20(4)21-10-14-25(6)23(27)22(11-15-24(21,25)5)26-16-12-19(3)13-17-26/h18-23,27H,7-17H2,1-6H3/t20-,21-,22+,23+,24-,25+/m1/s1

Standard InChI Key:  HBYGMFZKWCCWDK-LUXCBIKGSA-N

Associated Targets(non-human)

Yarrowia lipolytica 267 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Saccharomyces cerevisiae 19171 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Nakaseomyces glabratus 9108 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: 377.66Molecular Weight (Monoisotopic): 377.3658AlogP: 6.13#Rotatable Bonds: 6
Polar Surface Area: 23.47Molecular Species: BASEHBA: 2HBD: 1
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 10.45CX LogP: 6.45CX LogD: 3.52
Aromatic Rings: 0Heavy Atoms: 27QED Weighted: 0.60Np Likeness Score: 1.58

References

1. König M, Müller C, Bracher F..  (2013)  Stereoselective synthesis of a new class of potent and selective inhibitors of human Δ8,7-sterol isomerase.,  21  (7): [PMID:23433667] [10.1016/j.bmc.2013.01.041]

Source