all-trans-4-oxo-retinoic acid

Ligand id: 2741

Name: all-trans-4-oxo-retinoic acid

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 54.37
Molecular weight 314.19
XLogP 4.28
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Fernández J, Alonso JM, Andrés JI, Cid JM, Díaz A, Iturrino L, Gil P, Megens A, Sipido VK, Trabanco AA. (2005)
Discovery of new tetracyclic tetrahydrofuran derivatives as potential broad-spectrum psychotropic agents.
J. Med. Chem., 48 (6): 1709-12. [PMID:15771415]
2. Stehlin-Gaon C, Willmann D, Zeyer D, Sanglier S, Van Dorsselaer A, Renaud JP, Moras D, Schüle R. (2003)
All-trans retinoic acid is a ligand for the orphan nuclear receptor ROR beta.
Nat. Struct. Biol., 10 (10): 820-5. [PMID:12958591]