METHYL 4-(3-(((2R,5S)-5-((S)-2-(AMINOMETHYL)PYRROLIDINE-1-CARBONYL)PYRROLIDIN-2-YL)METHYL)UREIDO)BENZOATE

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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 USDCNOQKDUFKRD-IKGGRYGDSA-N
Smiles COC(=O)c1ccc(NC(=O)NC[C@H]2CC[C@H](N2)C(=O)N3CCC[C@H]3CN)cc1
InChI
InChI=1S/C20H29N5O4/c1-29-19(27)13-4-6-14(7-5-13)24-20(28)22-12-15-8-9-17(23-15)18(26)25-10-2-3-16(25)11-21/h4-7,15-17,23H,2-3,8-12,21H2,1H3,(H2,22,24,28)/t15-,16+,17+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H29N5O4
Molecular Weight 403.48
AlogP -0.04
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 125.79
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S9B subfamily
- - - 6.7 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 6.7 -

Cross References

Resources Reference
ChEMBL CHEMBL1230763
PDB AAF
PubChem 11840913
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