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

ID: ALA4542767

Chembl Id: CHEMBL4542767

PubChem CID: 155551728

Max Phase: Preclinical

Molecular Formula: C25H41NO

Molecular Weight: 371.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H](CNc3ccc(O)cc3)CCC[C@]12C

Standard InChI:  InChI=1S/C25H41NO/c1-18(2)7-5-8-19(3)23-14-15-24-20(9-6-16-25(23,24)4)17-26-21-10-12-22(27)13-11-21/h10-13,18-20,23-24,26-27H,5-9,14-17H2,1-4H3/t19-,20+,23-,24+,25-/m1/s1

Standard InChI Key:  HIZRGDMETMROFK-NBABOCAUSA-N

Alternative Forms

1. Parent:

   

   ALA4542767

   ---

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: 371.61

Molecular Weight (Monoisotopic): 371.3188

AlogP: 7.10

#Rotatable Bonds: 8

Polar Surface Area: 32.26

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.36

CX Basic pKa: 6.53

CX LogP: 7.20

CX LogD: 7.14

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.48

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