ID: ALA454074

Max Phase: Preclinical

Molecular Formula: C36H51NO6

Molecular Weight: 593.81

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(OC)cc(OC)c4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O

Standard InChI:  InChI=1S/C36H51NO6/c1-22(14-27-20-36(4,41)34(40)37(27)21-24-15-29(42-5)19-30(16-24)43-6)31-11-12-32-25(8-7-13-35(31,32)3)9-10-26-17-28(38)18-33(39)23(26)2/h9-10,15-16,19,22,27-28,31-33,38-39,41H,2,7-8,11-14,17-18,20-21H2,1,3-6H3/b25-9+,26-10-/t22-,27+,28-,31-,32+,33+,35-,36-/m1/s1

Standard InChI Key:  UKFQDUNVYGJKFX-KQDGXGCXSA-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: 593.81

Molecular Weight (Monoisotopic): 593.3716

AlogP: 5.72

#Rotatable Bonds: 8

Polar Surface Area: 99.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.97

CX Basic pKa:

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.36

Np Likeness Score: 1.58

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