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

ID: ALA4524451

Chembl Id: CHEMBL4524451

PubChem CID: 155519996

Max Phase: Preclinical

Molecular Formula: C26H43NO2

Molecular Weight: 401.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(C)(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H](CNc3cccc(O)c3)CCC[C@]12C

Standard InChI:  InChI=1S/C26H43NO2/c1-19(9-7-15-25(2,3)29-5)23-13-14-24-20(10-8-16-26(23,24)4)18-27-21-11-6-12-22(28)17-21/h6,11-12,17,19-20,23-24,27-28H,7-10,13-16,18H2,1-5H3/t19-,20+,23-,24+,26-/m1/s1

Standard InChI Key:  ZAISNORFBMTUIL-OYYJDRQSSA-N

Alternative Forms

1. Parent:

   

   ALA4524451

   ---

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: 401.64

Molecular Weight (Monoisotopic): 401.3294

AlogP: 6.87

#Rotatable Bonds: 9

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: 9.80

CX Basic pKa: 4.73

CX LogP: 6.37

CX LogD: 6.36

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: 1.51

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