ID: ALA505817

Max Phase: Preclinical

Molecular Formula: C34H47NO6

Molecular Weight: 565.75

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

Standard InChI:  InChI=1S/C34H47NO6/c1-20(12-25-18-34(4,41)32(40)35(25)19-22-13-26(36)16-27(37)14-22)29-9-10-30-23(6-5-11-33(29,30)3)7-8-24-15-28(38)17-31(39)21(24)2/h7-8,13-14,16,20,25,28-31,36-39,41H,2,5-6,9-12,15,17-19H2,1,3-4H3/b23-7+,24-8-/t20-,25+,28-,29-,30+,31+,33-,34+/m1/s1

Standard InChI Key:  VIVBFCBDLWJJBF-BXTMGDPWSA-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: 565.75

Molecular Weight (Monoisotopic): 565.3403

AlogP: 5.12

#Rotatable Bonds: 6

Polar Surface Area: 121.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.14

CX Basic pKa:

CX LogP: 3.59

CX LogD: 3.59

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.33

Np Likeness Score: 1.85

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