(R)-3,3-difluoro-6-((1R,3aS,7aR,E)-4-(2-(4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl)ethylidene)-7a-methyloctahydro-1H-inden-1-yl)-2-methylheptan-2-ol

ID: ALA4852046

Chembl Id: CHEMBL4852046

PubChem CID: 163727951

Max Phase: Preclinical

Molecular Formula: C28H38F3N3O

Molecular Weight: 489.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](CCC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/Cn3cc(-c4ccc(F)cc4)nn3)CCC[C@]12C

Standard InChI:  InChI=1S/C28H38F3N3O/c1-19(13-16-28(30,31)26(2,3)35)23-11-12-24-20(6-5-15-27(23,24)4)14-17-34-18-25(32-33-34)21-7-9-22(29)10-8-21/h7-10,14,18-19,23-24,35H,5-6,11-13,15-17H2,1-4H3/b20-14+/t19-,23-,24+,27-/m1/s1

Standard InChI Key:  NKGRPFBWDMNIRU-ASJZLFTCSA-N

Alternative Forms

1. Parent:

   

   ALA4852046

   ---

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: 489.63

Molecular Weight (Monoisotopic): 489.2967

AlogP: 7.05

#Rotatable Bonds: 8

Polar Surface Area: 50.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.77

CX Basic pKa: ┄

CX LogP: 6.92

CX LogD: 6.92

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: 0.51

References

1. Kawagoe F, Mendoza A, Hayata Y, Asano L, Kotake K, Mototani S, Kawamura S, Kurosaki S, Akagi Y, Takemoto Y, Nagasawa K, Nakagawa H, Uesugi M, Kittaka A..  (2021)  Discovery of a Vitamin D Receptor-Silent Vitamin D Derivative That Impairs Sterol Regulatory Element-Binding Protein In Vivo.,  64  (9.0): [PMID:33899473] [10.1021/acs.jmedchem.0c02179]

Source

Source(1):

• Scientific Literature