N-(4-CYANO-1-OXO-2-PHENYL-5-(PYRROLIDIN-1-YL)-1,2,4A,5,6,7,8,9-OCTAHYDROPYRIMIDO[1,6-A]AZEPIN-3-YL)-2-HYDROXYBENZAMIDE

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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 LPRPHULGCMRTTA-UHFFFAOYSA-N
Smiles Oc1ccccc1C(=O)NC2=C(C#N)C3C(CCCCN3C(=O)N2c4ccccc4)N5CCCC5
InChI
InChI=1S/C27H29N5O3/c28-18-21-24-22(30-15-8-9-16-30)13-6-7-17-31(24)27(35)32(19-10-2-1-3-11-19)25(21)29-26(34)20-12-4-5-14-23(20)33/h1-5,10-12,14,22,24,33H,6-9,13,15-17H2,(H,29,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H29N5O3
Molecular Weight 471.55
AlogP 3.75
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 99.91
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 35.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - 44.7-74.65

Cross References

Resources Reference
ChEMBL CHEMBL1172097
PubChem 46837336
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