BRILACIDIN TETRAHYDROCHLORIDE

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: CM3HYX69SK

Structure
InChI Key QTHBCQCKYVOFDR-PIJQHSLXSA-N
Smile 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
EPA CompTox DTXSID50153595
FDA SRS CM3HYX69SK
PubChem 45275360
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