Details of the Drug

General Information of Drug (ID: DMWAS4Q)

Drug Name

BIS(12)-HUPERZINE B

Synonyms

Bis(12)-Huperzine B; Bis-huperzine B 5c; bis(12)-HupB; CHEMBL175975; BDBM10943

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)

737

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C44H60N6O4
IUPAC Name: (1R,10R)-16-methyl-14-[2-[methyl-[6-[methyl-[2-[(1R,10R)-16-methyl-5-oxo-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-14-yl]-2-oxoethyl]amino]hexyl]amino]acetyl]-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)CN(C)CCCCCCN(C)CC(=O)N5CCC[C@H]6[C@@]57CC(=CC6CC8=C7C=CC(=O)N8)C
InChI: InChI=1S/C44H60N6O4/c1-29-21-31-23-37-35(13-15-39(51)45-37)43(25-29)33(31)11-9-19-49(43)41(53)27-47(3)17-7-5-6-8-18-48(4)28-42(54)50-20-10-12-34-32-22-30(2)26-44(34,50)36-14-16-40(52)46-38(36)24-32/h13-16,21-22,31-34H,5-12,17-20,23-28H2,1-4H3,(H,45,51)(H,46,52)/t31?,32?,33-,34-,43-,44-/m1/s1
InChIKey: OSYUHORWAUGEMC-ZTZPCQEHSA-N