3-(((1R,3aR,4S,7aR)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methyloctahydro-1H-inden-4-yl)amino)phenol

ID: ALA4459512

Chembl Id: CHEMBL4459512

PubChem CID: 155527450

Max Phase: Preclinical

Molecular Formula: C24H39NO2

Molecular Weight: 373.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H](Nc3cccc(O)c3)CCC[C@]12C

Standard InChI:  InChI=1S/C24H39NO2/c1-17(8-6-14-23(2,3)27)20-12-13-21-22(11-7-15-24(20,21)4)25-18-9-5-10-19(26)16-18/h5,9-10,16-17,20-22,25-27H,6-8,11-15H2,1-4H3/t17-,20-,21+,22+,24-/m1/s1

Standard InChI Key:  NMSKZEJRQYQJER-GOBSUPISSA-N

Alternative Forms

1. Parent:

   

   ALA4459512

   ---

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: 373.58

Molecular Weight (Monoisotopic): 373.2981

AlogP: 5.97

#Rotatable Bonds: 7

Polar Surface Area: 52.49

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.79

CX Basic pKa: 4.53

CX LogP: 5.49

CX LogD: 5.49

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: 1.49

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