Details of the Drug

General Information of Drug (ID: DMHQKCJ)

Drug Name

BIS(20)-HUPERZINE B

Synonyms

Bis(20)-Huperzine B; Bis-huperzine B 5h; bis(20)-HupB; CHEMBL368897; BDBM10948

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

849.2

Logarithm of the Partition Coefficient (xlogp)

5.5

Rotatable Bond Count (rotbonds)

19

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C52H76N6O4
IUPAC Name: (1R,10R)-16-methyl-14-[3-[methyl-[12-[methyl-[3-[(1R,10R)-16-methyl-5-oxo-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-14-yl]-3-oxopropyl]amino]dodecyl]amino]propanoyl]-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one
Canonical SMILES: CC1=CC2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C(=O)CCN(C)CCCCCCCCCCCCN(C)CCC(=O)N5CCC[C@H]6[C@@]57CC(=CC6CC8=C7C=CC(=O)N8)C
InChI: InChI=1S/C52H76N6O4/c1-37-31-39-33-45-43(19-21-47(59)53-45)51(35-37)41(39)17-15-27-57(51)49(61)23-29-55(3)25-13-11-9-7-5-6-8-10-12-14-26-56(4)30-24-50(62)58-28-16-18-42-40-32-38(2)36-52(42,58)44-20-22-48(60)54-46(44)34-40/h19-22,31-32,39-42H,5-18,23-30,33-36H2,1-4H3,(H,53,59)(H,54,60)/t39?,40?,41-,42-,51-,52-/m1/s1
InChIKey: TUYZMCKAYFZSRO-JDUDQBENSA-N