(R)-3,3-difluoro-6-((1R,3aS,7aR,E)-4-(2-(5-(4-fluorophenyl)-2H-tetrazol-2-yl)ethylidene)-7a-methyloctahydro-1H-inden-1-yl)-2-methylheptan-2-ol

ID: ALA4876668

Chembl Id: CHEMBL4876668

PubChem CID: 163610731

Max Phase: Preclinical

Molecular Formula: C27H37F3N4O

Molecular Weight: 490.61

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/Cn3nnc(-c4ccc(F)cc4)n3)CCC[C@]12C

Standard InChI:  InChI=1S/C27H37F3N4O/c1-18(13-16-27(29,30)25(2,3)35)22-11-12-23-19(6-5-15-26(22,23)4)14-17-34-32-24(31-33-34)20-7-9-21(28)10-8-20/h7-10,14,18,22-23,35H,5-6,11-13,15-17H2,1-4H3/b19-14+/t18-,22-,23+,26-/m1/s1

Standard InChI Key:  QZEBRGSTTMHWNI-LKTCRAKLSA-N

Alternative Forms

1. Parent:

   

   ALA4876668

   ---

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: 490.61

Molecular Weight (Monoisotopic): 490.2919

AlogP: 6.44

#Rotatable Bonds: 8

Polar Surface Area: 63.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.77

CX Basic pKa: ┄

CX LogP: 7.00

CX LogD: 7.00

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: 0.27

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