(1R,3aR,4S,7aR)-1-((R)-6-methoxy-6-methylheptan-2-yl)-7a-methyloctahydro-1H-inden-4-yl 3-hydroxybenzoate

ID: ALA4439766

Chembl Id: CHEMBL4439766

PubChem CID: 155514120

Max Phase: Preclinical

Molecular Formula: C26H40O4

Molecular Weight: 416.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(C)(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)c3cccc(O)c3)CCC[C@]12C

Standard InChI:  InChI=1S/C26H40O4/c1-18(9-7-15-25(2,3)29-5)21-13-14-22-23(12-8-16-26(21,22)4)30-24(28)19-10-6-11-20(27)17-19/h6,10-11,17-18,21-23,27H,7-9,12-16H2,1-5H3/t18-,21-,22+,23+,26-/m1/s1

Standard InChI Key:  GPWBHUKITJGLTD-WTVVEIOFSA-N

Alternative Forms

1. Parent:

   

   ALA4439766

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 416.60

Molecular Weight (Monoisotopic): 416.2927

AlogP: 6.37

#Rotatable Bonds: 8

Polar Surface Area: 55.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.14

CX Basic pKa: ┄

CX LogP: 6.66

CX LogD: 6.65

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: 1.73

References

1. Maschinot CA, Chau LQ, Wechsler-Reya RJ, Hadden MK..  (2019)  Synthesis and evaluation of third generation vitamin D3 analogues as inhibitors of Hedgehog signaling.,  162  [PMID:30471551] [10.1016/j.ejmech.2018.11.028]

Source

Source(1):

• Scientific Literature