MILCICLIB MALEATE

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Synonyms
Status
Molecule Category Mixture
UNII 82W826FL6S

Structure

InChI Key DGVCEXQFNYYRQI-BTJKTKAUSA-N
Smiles CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2.O=C(O)/C=C\C(=O)O
InChI
InChI=1S/C25H32N8O.C4H4O4/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33;5-3(6)1-2-4(7)8/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29);1-2H,(H,5,6)(H,7,8)/b;2-1-

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H36N8O5
Molecular Weight 576.66
AlogP 2.57
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 91.21
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 34.0

Cross References

Resources Reference
ChEMBL CHEMBL4297668
FDA SRS 82W826FL6S
PubChem 46937352
CONTENTS