Details of the Drug

General Information of Drug (ID: DM3W1T4)

Drug Name

BIS(18)-HUPERZINE B

Synonyms

Bis(18)-Huperzine B; Bis-huperzine B 5g; bis(18)-HupB; CHEMBL176132; BDBM10947

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): 2

Molecular Weight (mw)

821.1

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

17

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C50H72N6O4
IUPAC Name: (1R,10R)-16-methyl-14-[3-[methyl-[10-[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]decyl]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)CCCCCCCCCCN(C)CCC(=O)N5CCC[C@H]6[C@@]57CC(=CC6CC8=C7C=CC(=O)N8)C
InChI: InChI=1S/C50H72N6O4/c1-35-29-37-31-43-41(17-19-45(57)51-43)49(33-35)39(37)15-13-25-55(49)47(59)21-27-53(3)23-11-9-7-5-6-8-10-12-24-54(4)28-22-48(60)56-26-14-16-40-38-30-36(2)34-50(40,56)42-18-20-46(58)52-44(42)32-38/h17-20,29-30,37-40H,5-16,21-28,31-34H2,1-4H3,(H,51,57)(H,52,58)/t37?,38?,39-,40-,49-,50-/m1/s1
InChIKey: AATUHPZQANSFHE-NKUZXIPXSA-N