ID: ALA3359604

Max Phase: Preclinical

Molecular Formula: C31H42O3

Molecular Weight: 462.67

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  C=C1/C(=C\C=C2/CCC[C@]3(C)C(c4ccccc4CCCC(C)(C)O)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O

Standard InChI:  InChI=1S/C31H42O3/c1-21-24(19-25(32)20-29(21)33)14-13-23-11-8-18-31(4)27(23)15-16-28(31)26-12-6-5-9-22(26)10-7-17-30(2,3)34/h5-6,9,12-14,16,25,27,29,32-34H,1,7-8,10-11,15,17-20H2,2-4H3/b23-13+,24-14-/t25-,27+,29+,31+/m1/s1

Standard InChI Key:  JAFRYNGDVUPANY-FZJCNKKLSA-N

Associated Targets(Human)

HL-60 67320 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MCF7 126967 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Vitamin D receptor 148 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: 462.67Molecular Weight (Monoisotopic): 462.3134AlogP: 6.30#Rotatable Bonds: 6
Polar Surface Area: 60.69Molecular Species: NEUTRALHBA: 3HBD: 3
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 5.00CX LogD: 5.00
Aromatic Rings: 1Heavy Atoms: 34QED Weighted: 0.46Np Likeness Score: 2.14

References

1. Liu C, Zhao GD, Mao X, Suenaga T, Fujishima T, Zhang CM, Liu ZP..  (2014)  Synthesis and biological evaluation of 1α,25-dihydroxyvitamin D3 analogues with aromatic side chains attached at C-17.,  85  [PMID:25127149] [10.1016/j.ejmech.2014.08.031]

Source