Details of the Drug

General Information of Drug (ID: DM5UFZX)

Drug Name

Diazaborines

Synonyms

KBPMSEXASFSGEI-WRBBICKQSA-N; Neomycin B-arginine conjugate; NeoR; AC1LAWYH; Hexaarginine-Neomycin B Conjugate; [D-Streptamine, O-2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl-(1fwdarw4)-O-[O-2,6-diamino-2,6-dideoxy-beta-L-idopyranyl- (1fwdarw3)-beta-D-ribofuranosyl-(1fwdarw5)]-2-deoxy]-arginine

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1], [2]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

1551.8

Topological Polar Surface Area (xlogp)

-17.7

Rotatable Bond Count (rotbonds)

45

Hydrogen Bond Donor Count (hbonddonor)

31

Hydrogen Bond Acceptor Count (hbondacc)

31

Chemical Identifiers

Formula: C59H118N30O19
IUPAC Name: (2S)-2-amino-N-[[(2R,3S,4R,5R,6R)-5-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-[(1R,2R,3S,4R,6S)-4,6-bis[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(2S,3R,4S,5R)-4-[(3R,4R,5S,6S)-3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-5-(diaminomethylideneamino)pentanamide
Canonical SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1NC(=O)[C@H](CCCN=C(N)N)N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CNC(=O)[C@H](CCCN=C(N)N)N)O)O)NC(=O)[C@H](CCCN=C(N)N)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OC4[C@@H]([C@H]([C@@H]([C@@H](O4)CNC(=O)[C@H](CCCN=C(N)N)N)O)O)NC(=O)[C@H](CCCN=C(N)N)N)O)O)NC(=O)[C@H](CCCN=C(N)N)N
InChI: InChI=1S/C59H118N30O19/c60-23(7-1-13-78-54(66)67)45(97)84-20-31-37(92)39(94)34(88-49(101)27(64)11-5-17-82-58(74)75)51(103-31)106-42-30(87-48(100)26(63)10-4-16-81-57(72)73)19-29(86-47(99)25(62)9-3-15-80-56(70)71)36(91)44(42)108-53-41(96)43(33(22-90)105-53)107-52-35(89-50(102)28(65)12-6-18-83-59(76)77)40(95)38(93)32(104-52)21-85-46(98)24(61)8-2-14-79-55(68)69/h23-44,51-53,90-96H,1-22,60-65H2,(H,84,97)(H,85,98)(H,86,99)(H,87,100)(H,88,101)(H,89,102)(H4,66,67,78)(H4,68,69,79)(H4,70,71,80)(H4,72,73,81)(H4,74,75,82)(H4,76,77,83)/t23-,24-,25-,26-,27-,28-,29+,30-,31+,32-,33+,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44+,51+,52?,53-/m0/s1
InChIKey: KBPMSEXASFSGEI-WRBBICKQSA-N

Cross-matching ID

PubChem CID: 496913
TTD ID: D08ZHT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial NADH-dependent enoyl-ACP reductase 1 (Bact fabI1)	TTCH81V	FABI1_RHIME	Inhibitor	[2]
Bacterial NADH-dependent enoyl-ACP reductase 2 (Bact fabI2)	TT283NK	FABI2_RHIME	Inhibitor	[2]
Human immunodeficiency virus TAR RNA (HIV TAR-RNA)	TTNSXG2	NOUNIPROTAC	Inhibitor	[1]
Plasmodium Enoyl-ACP reductase (Malaria fabI)	TTNX2CS	Q965D5_PLAFA	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Neomycin B-arginine conjugate, a novel HIV-1 Tat antagonist: synthesis and anti-HIV activities. Biochemistry. 2001 Dec 25;40(51):15612-23.
2	Lipid biosynthesis as a target for antibacterial agents. Prog Lipid Res. 2001 Nov;40(6):467-97.
3	Novel molecular targets for antimalarial drug development. Chem Biol Drug Des. 2008 Apr;71(4):287-97.
4	Green tea catechins potentiate triclosan binding to enoyl-ACP reductase from Plasmodium falciparum (PfENR). J Med Chem. 2007 Feb 22;50(4):765-75.
5	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
6	Inhibition of Plasmodium falciparum fatty acid biosynthesis: evaluation of FabG, FabZ, and FabI as drug targets for flavonoids. J Med Chem. 2006 Jun 1;49(11):3345-53.
7	A nucleolar TAR decoy inhibitor of HIV-1 replication. Proc Natl Acad Sci U S A. 2002 Oct 29;99(22):14047-52.
8	RNA as a target for small molecules. Curr Opin Chem Biol. 2000 Dec;4(6):678-86.