Details of the Drug

General Information of Drug (ID: DMD1C6S)

Drug Name

Verongamine

Synonyms

Verongamine; 150036-88-7; CHEBI:66355; L008857; Benzenepropanamide, 3-bromo-alpha-(hydroxyimino)-N-(2-(1H-imidazol-4-yl)ethyl)-4-methoxy-, (E)-; (E)-3-bromo-alpha-(hydroxyimino)-N-(2-(1H-imidazol-4-yl)ethyl)-4-methoxy-benzenepropanamide

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): 0

Molecular Weight (mw)

381.22

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C15H17BrN4O3
IUPAC Name: (2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyimino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
Canonical SMILES: COC1=C(C=C(C=C1)C/C(=N\\O)/C(=O)NCCC2=CN=CN2)Br
InChI: InChI=1S/C15H17BrN4O3/c1-23-14-3-2-10(6-12(14)16)7-13(20-22)15(21)18-5-4-11-8-17-9-19-11/h2-3,6,8-9,22H,4-5,7H2,1H3,(H,17,19)(H,18,21)/b20-13+
InChIKey: MFMMJKGZEGTTSV-DEDYPNTBSA-N