N-[2(3-CARBOXYL-9-BENZYL-CARBOLINE-1-YL)ETHYL-1-YL]-THYROCINE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key VYTXOYUUWHIUEX-VWLOTQADSA-N
Smiles OC(=O)[C@H](Cc1ccc(O)cc1)NCCc2nc(cc3c4ccccc4n(Cc5ccccc5)c23)C(=O)O
InChI
InChI=1S/C30H27N3O5/c34-21-12-10-19(11-13-21)16-25(29(35)36)31-15-14-24-28-23(17-26(32-24)30(37)38)22-8-4-5-9-27(22)33(28)18-20-6-2-1-3-7-20/h1-13,17,25,31,34H,14-16,18H2,(H,35,36)(H,37,38)/t25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H27N3O5
Molecular Weight 509.55
AlogP 2.6
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 124.68
Molecular species ZWITTERION
Aromatic Rings 5.0
Heavy Atoms 38.0

Cross References

Resources Reference
ChEMBL CHEMBL578851
PubChem 44245089
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