STALLIMYCIN HYDROCHLORIDE

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Synonyms
Molecule Category Salt-form
UNII F6010N240F
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 SFYSJFJQEGCACQ-UHFFFAOYSA-N
Smiles Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N
InChI
InChI=1S/C22H27N9O4.ClH/c1-29-9-13(26-12-32)6-17(29)21(34)28-15-8-18(31(3)11-15)22(35)27-14-7-16(30(2)10-14)20(33)25-5-4-19(23)24;/h6-12H,4-5H2,1-3H3,(H3,23,24)(H,25,33)(H,26,32)(H,27,35)(H,28,34);1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H28ClN9O4
Molecular Weight 517.97
AlogP -0.42
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 181.06
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 35.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 10000 - - -
Mus musculus
- 50000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL19687
FDA SRS F6010N240F
PubChem 657337
SureChEMBL SCHEMBL193003
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