(1R,3R)-5-(2-((1R,3aS,7aR)-1-((S)-1-((2S,5R)-5-(2-hydroxypropan-2-yl)tetrahydrofuran-2-yl)ethyl)-7a-methyldihydro-1H-inden-4(2H,5H,6H,7H,7aH)-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol

ID: ALA4088053

Chembl Id: CHEMBL4088053

PubChem CID: 132274117

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@@H]4CC[C@H](C(C)(C)O)O4)CC[C@@H]23)C[C@@H](O)C[C@H]1O

Standard InChI:  InChI=1S/C28H44O4/c1-17-20(15-21(29)16-24(17)30)9-8-19-7-6-14-28(5)22(10-11-23(19)28)18(2)25-12-13-26(32-25)27(3,4)31/h8-9,18,21-26,29-31H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24+,25-,26+,28+/m0/s1

Standard InChI Key:  DDIWZQGTNVZJGO-WKBHYAOGSA-N

Alternative Forms

1. Parent:

   

   ALA4088053

   ---

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: 5.08

#Rotatable Bonds: 4

Polar Surface Area: 69.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: ┄

Heavy Atoms: 32

QED Weighted: 0.57

Np Likeness Score: 3.02

References

1. Belorusova AY, Martínez A, Gándara Z, Gómez G, Fall Y, Rochel N..  (2017)  Structure-activity relationship study of vitamin D analogs with oxolane group in their side chain.,  134  [PMID:28399453] [10.1016/j.ejmech.2017.03.081]

Source

Source(1):

• Scientific Literature