ID: ALA501531

Max Phase: Preclinical

Molecular Formula: C36H45F6NO4

Molecular Weight: 669.75

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)N4Cc4cc(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/C36H45F6NO4/c1-20(29-9-10-30-23(6-5-11-33(29,30)3)7-8-24-15-28(44)17-31(45)21(24)2)12-27-18-34(4,47)32(46)43(27)19-22-13-25(35(37,38)39)16-26(14-22)36(40,41)42/h7-8,13-14,16,20,27-31,44-45,47H,2,5-6,9-12,15,17-19H2,1,3-4H3/b23-7+,24-8-/t20-,27-,28-,29-,30+,31+,33-,34-/m1/s1

Standard InChI Key:  RQTRHFYWRKAEMS-JIEBZGTMSA-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: 669.75

Molecular Weight (Monoisotopic): 669.3253

AlogP: 7.74

#Rotatable Bonds: 6

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: 5.96

CX LogD: 5.96

Aromatic Rings: 1

Heavy Atoms: 47

QED Weighted: 0.27

Np Likeness Score: 1.20

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