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

ID: ALA4459996

Chembl Id: CHEMBL4459996

PubChem CID: 155527275

Max Phase: Preclinical

Molecular Formula: C25H41NO2

Molecular Weight: 387.61

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H41NO2/c1-18(9-7-15-24(2,3)28-5)21-13-14-22-23(12-8-16-25(21,22)4)26-19-10-6-11-20(27)17-19/h6,10-11,17-18,21-23,26-27H,7-9,12-16H2,1-5H3/t18-,21-,22+,23+,25-/m1/s1

Standard InChI Key:  UDBLITZDQMUPMP-BZTZPJLGSA-N

Alternative Forms

1. Parent:

   

   ALA4459996

   ---

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: 387.61

Molecular Weight (Monoisotopic): 387.3137

AlogP: 6.62

#Rotatable Bonds: 8

Polar Surface Area: 41.49

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.79

CX Basic pKa: 4.53

CX LogP: 6.13

CX LogD: 6.13

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: 1.45

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