ID: ALA453213

Max Phase: Preclinical

Molecular Formula: C37H53NO6

Molecular Weight: 607.83

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)N4CCc4cc(OC)cc(OC)c4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O

Standard InChI:  InChI=1S/C37H53NO6/c1-23(16-28-22-37(4,42)35(41)38(28)15-13-25-17-30(43-5)21-31(18-25)44-6)32-11-12-33-26(8-7-14-36(32,33)3)9-10-27-19-29(39)20-34(40)24(27)2/h9-10,17-18,21,23,28-29,32-34,39-40,42H,2,7-8,11-16,19-20,22H2,1,3-6H3/b26-9+,27-10-/t23-,28+,29-,32-,33+,34+,36-,37-/m1/s1

Standard InChI Key:  CXNQEKYGROFBFD-YYEUBWMXSA-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: 607.83

Molecular Weight (Monoisotopic): 607.3873

AlogP: 5.77

#Rotatable Bonds: 9

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: 4.17

CX LogD: 4.17

Aromatic Rings: 1

Heavy Atoms: 44

QED Weighted: 0.33

Np Likeness Score: 1.60

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