3-[(2E)-2,3-DIHYDRO-1H-1,3-BENZODIAZOL-2-YLIDENE]-1-{[(1R,3S)-3-[({[(2E)-2,3-DIHYDRO-1H-1,3-BENZODIAZOL-2-YLIDENE]CARBAMOYL}AMINO)METHYL]CYCLOHEXYL]METHYL}UREA

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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 IAEAEWGHRXXLML-IYBDPMFKSA-N
Smiles O=C(NC[C@@H]1CCC[C@H](CNC(=O)N=C2Nc3ccccc3N2)C1)N=C4Nc5ccccc5N4
InChI
InChI=1S/C24H28N8O2/c33-23(31-21-27-17-8-1-2-9-18(17)28-21)25-13-15-6-5-7-16(12-15)14-26-24(34)32-22-29-19-10-3-4-11-20(19)30-22/h1-4,8-11,15-16H,5-7,12-14H2,(H3,25,27,28,31,33)(H3,26,29,30,32,34)/t15-,16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H28N8O2
Molecular Weight 460.53
AlogP 3.11
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 131.04
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 34.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297171
PubChem 27830168
ZINC ZINC18086605
CONTENTS