ID: ALA3350825

Max Phase: Preclinical

Molecular Formula: C28H46O3

Molecular Weight: 430.67

Molecule Type: Small molecule

Associated Items:

Representations

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

Standard InChI:  InChI=1S/C28H46O3/c1-6-22-25(29)17-20(18-26(22)30)11-12-21-10-8-16-28(5)23(13-14-24(21)28)19(2)9-7-15-27(3,4)31/h6,11-12,19,23-26,29-31H,7-10,13-18H2,1-5H3/b20-11-,21-12+,22-6+/t19-,23+,24-,25+,26+,28+/m0/s1

Standard InChI Key:  SUUQQKHQTOSJCI-XBSRUUTPSA-N

Associated Targets(Human)

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

Rattus norvegicus 775804 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: 430.67Molecular Weight (Monoisotopic): 430.3447AlogP: 6.09#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: 4.97CX LogD: 4.97
Aromatic Rings: 0Heavy Atoms: 31QED Weighted: 0.45Np Likeness Score: 2.21

References

1. Sicinski RR, Rotkiewicz P, Kolinski A, Sicinska W, Prahl JM, Smith CM, DeLuca HF..  (2002)  2-Ethyl and 2-ethylidene analogues of 1alpha,25-dihydroxy-19-norvitamin D(3): synthesis, conformational analysis, biological activities, and docking to the modeled rVDR ligand binding domain.,  45  (16): [PMID:12139448] [10.1021/jm020007m]

Source