ID: ALA453500

Max Phase: Preclinical

Molecular Formula: C38H49F6NO4

Molecular Weight: 697.80

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)N4CCCc4cc(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/C38H49F6NO4/c1-22(31-11-12-32-25(8-5-13-35(31,32)3)9-10-26-18-30(46)20-33(47)23(26)2)15-29-21-36(4,49)34(48)45(29)14-6-7-24-16-27(37(39,40)41)19-28(17-24)38(42,43)44/h9-10,16-17,19,22,29-33,46-47,49H,2,5-8,11-15,18,20-21H2,1,3-4H3/b25-9+,26-10-/t22-,29+,30-,31-,32+,33+,35-,36-/m1/s1

Standard InChI Key:  OZRAZTKUIDOXHG-PPCAMIERSA-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: 697.80

Molecular Weight (Monoisotopic): 697.3566

AlogP: 8.18

#Rotatable Bonds: 8

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: 6.69

CX LogD: 6.69

Aromatic Rings: 1

Heavy Atoms: 49

QED Weighted: 0.24

Np Likeness Score: 1.19

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