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(1S,2S,2'S,5R,5'S,6S)-2'-(hydroxymethyl)-5'-isopropyl-5-methyl-7-oxaspiro[bicyclo[4.1.0]heptane-2,1'-cyclopentan]-5-ol

ID: ALA3764068

Chembl Id: CHEMBL3764068

PubChem CID: 127038549

Max Phase: Preclinical

Molecular Formula: C15H26O3

Molecular Weight: 254.37

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H]1CC[C@H](CO)[C@]12CC[C@@](C)(O)[C@H]1O[C@H]12

Standard InChI:  InChI=1S/C15H26O3/c1-9(2)11-5-4-10(8-16)15(11)7-6-14(3,17)12-13(15)18-12/h9-13,16-17H,4-8H2,1-3H3/t10-,11+,12+,13-,14-,15-/m1/s1

Standard InChI Key:  HCQILPTZDJSPJO-YXJLRHLOSA-N

Alternative Forms

  1. Parent:

    ALA3764068

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Associated Targets(Human)

HSD11B1 Tclin 11-beta-hydroxysteroid dehydrogenase 1 (5910 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HSD11B2 Tchem 11-beta-hydroxysteroid dehydrogenase 2 (1168 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BJ (6930 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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 254.37Molecular Weight (Monoisotopic): 254.1882AlogP: 1.96#Rotatable Bonds: 2
Polar Surface Area: 52.99Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 13.96CX Basic pKa: CX LogP: 1.69CX LogD: 1.69
Aromatic Rings: Heavy Atoms: 18QED Weighted: 0.74Np Likeness Score: 2.82

References

1. Ling T, Gautam LN, Griffith E, Das S, Lang W, Shadrick WR, Shelat A, Lee R, Rivas F..  (2016)  Synthesis and evaluation of colletoic acid core derivatives.,  110  [PMID:26820555] [10.1016/j.ejmech.2016.01.027]

Source