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

ID: ALA3351073

Chembl Id: CHEMBL3351073

PubChem CID: 118719297

Max Phase: Preclinical

Molecular Formula: C27H44O3

Molecular Weight: 416.65

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H44O3/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/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22?,23-,24+,25+,27-/m1/s1

Standard InChI Key:  GMRQFYUYWCNGIN-QXXRTZDUSA-N

Alternative Forms

1. Parent:

   

   ALA3351073

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 416.65

Molecular Weight (Monoisotopic): 416.3290

AlogP: 5.70

#Rotatable Bonds: 6

Polar Surface Area: 60.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.35

CX LogD: 4.35

Aromatic Rings: ┄

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: 2.65

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,  3  (9): [10.1016/S0960-894X(00)80123-7]

Source

Source(1):

• Scientific Literature