ID: ALA449281

Max Phase: Preclinical

Molecular Formula: C40H59NO6

Molecular Weight: 649.91

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

Standard InChI:  InChI=1S/C40H59NO6/c1-7-16-46-33-19-28(20-34(23-33)47-17-8-2)25-41-31(24-40(6,45)38(41)44)18-26(3)35-13-14-36-29(10-9-15-39(35,36)5)11-12-30-21-32(42)22-37(43)27(30)4/h11-12,19-20,23,26,31-32,35-37,42-43,45H,4,7-10,13-18,21-22,24-25H2,1-3,5-6H3/b29-11+,30-12-/t26-,31+,32-,35-,36+,37+,39-,40+/m1/s1

Standard InChI Key:  CFPOTVFKDBISPF-JWYAQVCQSA-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: 649.91

Molecular Weight (Monoisotopic): 649.4342

AlogP: 7.28

#Rotatable Bonds: 12

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: 5.64

CX LogD: 5.64

Aromatic Rings: 1

Heavy Atoms: 47

QED Weighted: 0.22

Np Likeness Score: 1.33

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