ID: ALA452939

Max Phase: Preclinical

Molecular Formula: C42H63NO6

Molecular Weight: 677.97

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

Standard InChI:  InChI=1S/C42H63NO6/c1-7-9-18-48-35-21-30(22-36(25-35)49-19-10-8-2)27-43-33(26-42(6,47)40(43)46)20-28(3)37-15-16-38-31(12-11-17-41(37,38)5)13-14-32-23-34(44)24-39(45)29(32)4/h13-14,21-22,25,28,33-34,37-39,44-45,47H,4,7-12,15-20,23-24,26-27H2,1-3,5-6H3/b31-13+,32-14-/t28-,33+,34-,37-,38+,39+,41-,42+/m1/s1

Standard InChI Key:  UETJUXIJLZBEFS-RPCFWCTBSA-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: 677.97

Molecular Weight (Monoisotopic): 677.4655

AlogP: 8.06

#Rotatable Bonds: 14

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: 6.53

CX LogD: 6.53

Aromatic Rings: 1

Heavy Atoms: 49

QED Weighted: 0.17

Np Likeness Score: 1.30

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