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3-((((1R,3aS,4R,7aR)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methyloctahydro-1H-inden-4-yl)methyl)amino)phenol

ID: ALA4438180

PubChem CID: 155513008

Max Phase: Preclinical

Molecular Formula: C25H41NO2

Molecular Weight: 387.61

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H](CNc3cccc(O)c3)CCC[C@]12C

Standard InChI:  InChI=1S/C25H41NO2/c1-18(8-6-14-24(2,3)28)22-12-13-23-19(9-7-15-25(22,23)4)17-26-20-10-5-11-21(27)16-20/h5,10-11,16,18-19,22-23,26-28H,6-9,12-15,17H2,1-4H3/t18-,19+,22-,23+,25-/m1/s1

Standard InChI Key:  HJLQOBDFKHIAOF-BWQUVUSJSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4438180

    ---

Associated Targets(non-human)

Vdr Vitamin D receptor (250 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Biocomponents

Calculated Properties

Molecular Weight: 387.61Molecular Weight (Monoisotopic): 387.3137AlogP: 6.21#Rotatable Bonds: 8
Polar Surface Area: 52.49Molecular Species: NEUTRALHBA: 3HBD: 3
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.80CX Basic pKa: 4.73CX LogP: 5.72CX LogD: 5.72
Aromatic Rings: 1Heavy Atoms: 28QED Weighted: 0.50Np Likeness Score: 1.56

References

1. Maschinot CA, Chau LQ, Wechsler-Reya RJ, Hadden MK..  (2019)  Synthesis and evaluation of third generation vitamin D3 analogues as inhibitors of Hedgehog signaling.,  162  [PMID:30471551] [10.1016/j.ejmech.2018.11.028]

Source