ID: ALA450080

Max Phase: Preclinical

Molecular Formula: C35H49NO4

Molecular Weight: 547.78

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)N4CCc4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O

Standard InChI:  InChI=1S/C35H49NO4/c1-23(19-28-22-35(4,40)33(39)36(28)18-16-25-9-6-5-7-10-25)30-14-15-31-26(11-8-17-34(30,31)3)12-13-27-20-29(37)21-32(38)24(27)2/h5-7,9-10,12-13,23,28-32,37-38,40H,2,8,11,14-22H2,1,3-4H3/b26-12+,27-13-/t23-,28+,29-,30-,31+,32+,34-,35+/m1/s1

Standard InChI Key:  KMTLDHCLGFVLKS-VPJGBFRRSA-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: 547.78

Molecular Weight (Monoisotopic): 547.3662

AlogP: 5.75

#Rotatable Bonds: 7

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: 4.49

CX LogD: 4.49

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.41

Np Likeness Score: 1.69

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