ID: ALA446778

Max Phase: Preclinical

Molecular Formula: C37H47F6NO4

Molecular Weight: 683.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4C[C@@](C)(O)C(=O)N4CCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O

Standard InChI:  InChI=1S/C37H47F6NO4/c1-21(30-9-10-31-24(6-5-12-34(30,31)3)7-8-25-17-29(45)19-32(46)22(25)2)14-28-20-35(4,48)33(47)44(28)13-11-23-15-26(36(38,39)40)18-27(16-23)37(41,42)43/h7-8,15-16,18,21,28-32,45-46,48H,2,5-6,9-14,17,19-20H2,1,3-4H3/b24-7+,25-8-/t21-,28-,29-,30-,31+,32+,34-,35-/m1/s1

Standard InChI Key:  XLLZOZXKWJHGQR-MNXDUEHPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 683.77

Molecular Weight (Monoisotopic): 683.3409

AlogP: 7.79

#Rotatable Bonds: 7

Polar Surface Area: 81.00

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.97

CX Basic pKa:

CX LogP: 6.24

CX LogD: 6.24

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.26

Np Likeness Score: 1.23

References

1. Cho K, Uneuchi F, Kato-Nakamura Y, Namekawa J, Ishizuka S, Takenouchi K, Nagasawa K..  (2008)  Structure-activity relationship studies on vitamin D lactam derivatives as vitamin D receptor antagonist.,  18  (15): [PMID:18635349] [10.1016/j.bmcl.2008.06.095]

Source

Source(1):

• Scientific Literature