ID: ALA443390

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)N4Cc4cc(OCC)cc(OCC)c4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O

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

Standard InChI Key:  DIVLTFFLNVQBNQ-DKEZQWOMSA-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: 6.50

#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: 4.60

CX LogD: 4.60

Aromatic Rings: 1

Heavy Atoms: 45

QED Weighted: 0.28

Np Likeness Score: 1.37

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