ID: ALA3350835

Max Phase: Preclinical

Molecular Formula: C27H38O3

Molecular Weight: 410.60

Molecule Type: Small molecule

Associated Items:

Representations

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

Standard InChI:  InChI=1S/C27H38O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-12,18,22,24-25,28-30H,2,7-9,13,15-17H2,1,3-5H3/b20-10-,21-11+/t18-,22-,24+,25+,27-/m1/s1

Standard InChI Key:  JKFZMIQMKFWJAY-IAYXMBMJSA-N

Associated Targets(Human)

Vitamin D-binding protein 57 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HL-60 67320 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Vitamin D3 receptor 135 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mus musculus 284745 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: 410.60Molecular Weight (Monoisotopic): 410.2821AlogP: 4.85#Rotatable Bonds: 3
Polar Surface Area: 60.69Molecular Species: NEUTRALHBA: 3HBD: 3
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 3.69CX LogD: 3.69
Aromatic Rings: 0Heavy Atoms: 30QED Weighted: 0.46Np Likeness Score: 2.14

References

1. Zhou X, Zhu GD, Van Haver D, Vandewalle M, De Clercq PJ, Verstuyf A, Bouillon R..  (1999)  Synthesis, biological activity, and conformational analysis of four seco-D-15,19-bisnor-1alpha,25-dihydroxyvitamin D analogues, diastereomeric at C17 and C20.,  42  (18): [PMID:10479287] [10.1021/jm980736v]

Source