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

ID: ALA3351072

Chembl Id: CHEMBL3351072

PubChem CID: 118719296

Max Phase: Preclinical

Molecular Formula: C28H44O4

Molecular Weight: 444.66

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H44O4/c1-18(8-11-22(17-29)27(3,4)32)24-12-13-25-20(7-6-14-28(24,25)5)9-10-21-15-23(30)16-26(31)19(21)2/h8-11,18,22-26,29-32H,2,6-7,12-17H2,1,3-5H3/b11-8+,20-9+,21-10-/t18-,22?,23-,24-,25+,26+,28-/m1/s1

Standard InChI Key:  UHMSHZFVGABXAS-CNSXIJCOSA-N

Alternative Forms

1. Parent:

   

   ALA3351072

   ---

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: 444.66

Molecular Weight (Monoisotopic): 444.3240

AlogP: 4.70

#Rotatable Bonds: 6

Polar Surface Area: 80.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: ┄

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: 2.54

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