(1R,2'S)-4-oxo-2',3'-dihydrospiro[cyclohex[2]ene-1,1'-indene]-2'-carboxylic acid

ID: ALA3763712

Chembl Id: CHEMBL3763712

PubChem CID: 127041801

Max Phase: Preclinical

Molecular Formula: C15H14O3

Molecular Weight: 242.27

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1C=C[C@@]2(CC1)c1ccccc1C[C@@H]2C(=O)O

Standard InChI:  InChI=1S/C15H14O3/c16-11-5-7-15(8-6-11)12-4-2-1-3-10(12)9-13(15)14(17)18/h1-5,7,13H,6,8-9H2,(H,17,18)/t13-,15-/m1/s1

Standard InChI Key:  NITARRHHXRUUTN-UKRRQHHQSA-N

Alternative Forms

  1. Parent:

    ALA3763712

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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

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 242.27Molecular Weight (Monoisotopic): 242.0943AlogP: 2.10#Rotatable Bonds: 1
Polar Surface Area: 54.37Molecular Species: ACIDHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 4.32CX Basic pKa: CX LogP: 2.48CX LogD: -0.47
Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.82Np Likeness Score: 1.50

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