Details of the Drug

General Information of Drug (ID: DM6HKEC)

Drug Name

Nor-binaltorphimine dihydrochloride

Synonyms

nor-Binaltorphimine dihydrochloride; nor-BNI dihydrochloride; Norbinaltorphimine dihydrochloride; 105618-26-6; EU-0100806; 113158-34-2; CHEMBL2374078; MolPort-003-958-934; Tox21_500806; MFCD00069374; AKOS024457633; LP00806; NCGC00261491-01; NCGC00094139-01; nor-Binaltorphimine dihydrochloride, solid; HY-100903; CS-0020573; N 1771; SR-01000597959; SR-01000075482; SR-01000597959-1; SR-01000075482-1; J-001459

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

734.7

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

4

Hydrogen Bond Donor Count

7

Hydrogen Bond Acceptor Count

8

Chemical Identifiers

Formula: C40H45Cl2N3O6
IUPAC Name: (1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol;dihydrochloride
Canonical SMILES: C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)[C@H]9[C@@]12CCN([C@@H]([C@@]1(C8)O)CC1=C2C(=C(C=C1)O)O9)CC1CC1.Cl.Cl
InChI: InChI=1S/C40H43N3O6.2ClH/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19;;/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2;2*1H/t27-,28-,35+,36+,37+,38+,39-,40-;;/m1../s1
InChIKey: JOJPJLHRMGPDPV-LZQROVCBSA-N