Details of the Drug

General Information of Drug (ID: DM7OF6N)

Drug Name

Brodimoprim-4,6-Dicarboxylate

Synonyms

brodimoprim-4,6-dicarboxylate; (2S)-2-[3-[2-bromo-5-[(2,4-diaminopyrimidin-1-ium-5-yl)methyl]-3-methoxyphenoxy]propyl]pentanedioate; (2S)-2-(3-{2-bromo-5-[(2,4-diaminopyrimidin-1-ium-5-yl)methyl]-3-methoxyphenoxy}propyl)pentanedioate; AC1NRA8B

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)

496.3

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C20H24BrN4O6-
IUPAC Name: (2S)-2-[3-[2-bromo-5-[(2,4-diaminopyrimidin-1-ium-5-yl)methyl]-3-methoxyphenoxy]propyl]pentanedioate
Canonical SMILES: COC1=C(C(=CC(=C1)CC2=C[NH+]=C(N=C2N)N)OCCC[C@@H](CCC(=O)[O-])C(=O)[O-])Br
InChI: InChI=1S/C20H25BrN4O6/c1-30-14-8-11(7-13-10-24-20(23)25-18(13)22)9-15(17(14)21)31-6-2-3-12(19(28)29)4-5-16(26)27/h8-10,12H,2-7H2,1H3,(H,26,27)(H,28,29)(H4,22,23,24,25)/p-1/t12-/m0/s1
InChIKey: SZAVCZNFKJSWRN-LBPRGKRZSA-M