ID: ALA445597

Max Phase: Preclinical

Molecular Formula: C38H55NO6

Molecular Weight: 621.86

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

Standard InChI:  InChI=1S/C38H55NO6/c1-24(17-29-23-38(4,43)36(42)39(29)16-8-9-26-18-31(44-5)22-32(19-26)45-6)33-13-14-34-27(10-7-15-37(33,34)3)11-12-28-20-30(40)21-35(41)25(28)2/h11-12,18-19,22,24,29-30,33-35,40-41,43H,2,7-10,13-17,20-21,23H2,1,3-6H3/b27-11+,28-12-/t24-,29-,30-,33-,34+,35+,37-,38-/m1/s1

Standard InChI Key:  WNRXEQIWUJWRQS-LCNIOAAYSA-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: 621.86

Molecular Weight (Monoisotopic): 621.4029

AlogP: 6.16

#Rotatable Bonds: 10

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: 4.62

CX LogD: 4.62

Aromatic Rings: 1

Heavy Atoms: 45

QED Weighted: 0.29

Np Likeness Score: 1.54

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