(1R,3S)-5-[2-[(1R,7aR)-1-((E)-(R)-5-Hydroxy-1,4,5-trimethyl-hex-2-enyl)-7a-methyl-octahydro-inden-(4E)-ylidene]-eth-(Z)-ylidene]-4-methylene-cyclohexane-1,3-diol

ID: ALA3351074

Chembl Id: CHEMBL3351074

PubChem CID: 118524614

Max Phase: Preclinical

Molecular Formula: C28H44O3

Molecular Weight: 428.66

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3/b10-9+,21-11+,22-12-/t18-,19?,23-,24-,25+,26+,28-/m1/s1

Standard InChI Key:  ZGLHBRQAEXKACO-MIZYFVJYSA-N

Associated Targets(Human)

RWLeu4 (20 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: 428.66Molecular Weight (Monoisotopic): 428.3290AlogP: 5.73#Rotatable Bonds: 5
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: 4.35CX LogD: 4.35
Aromatic Rings: Heavy Atoms: 31QED Weighted: 0.49Np Likeness Score: 2.60

References

1. Clark J, Reddy G, Santos-Moore A, Wankadiya K, Reddy G, Eil C, Lasky S, Tserng K, Horst R, Uskokovic M.  (1993)  Metabolism and biological activity of 1,25(OH)2D2 and its metabolites in a chronic myelogenous leukemia cell line, rwleu-4,  (9): [10.1016/S0960-894X(00)80123-7]

Source