BRILACIDIN TETRAHYDROCHLORIDE

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Synonyms
Status
Molecule Category Salt-form
UNII CM3HYX69SK
EPA CompTox DTXSID50153595

Structure

InChI Key QTHBCQCKYVOFDR-PIJQHSLXSA-N
Smiles Cl.Cl.Cl.Cl.N=C(N)NCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCNC(=N)N)c3O[C@@H]3CCNC3)ncn2)c1O[C@@H]1CCNC1
InChI
InChI=1S/C40H50F6N14O6.4ClH/c41-39(42,43)21-13-25(57-31(61)5-1-3-9-53-37(47)48)33(65-23-7-11-51-18-23)27(15-21)59-35(63)29-17-30(56-20-55-29)36(64)60-28-16-22(40(44,45)46)14-26(34(28)66-24-8-12-52-19-24)58-32(62)6-2-4-10-54-38(49)50;;;;/h13-17,20,23-24,51-52H,1-12,18-19H2,(H,57,61)(H,58,62)(H,59,63)(H,60,64)(H4,47,48,53)(H4,49,50,54);4*1H/t23-,24-;;;;/m1..../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H54Cl4F6N14O6
Molecular Weight 1082.76
AlogP 3.68
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 20.0
Polar Surface Area 308.5
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 66.0

Cross References

Resources Reference
ChEMBL CHEMBL2219420
FDA SRS CM3HYX69SK
PubChem 45275360
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