Details of the Drug

General Information of Drug (ID: DMGKBZH)

Drug Name

TD-1792

Indication

Disease Entry	ICD 11	Status	REF
Skin infection	1F28-1G0Z	Phase 3	[1]
Gram-positive bacterial infection	1B74-1G40	Phase 2	[2]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

1983.3

Topological Polar Surface Area (xlogp)

-0.3

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C87H95Cl3N16O28S2
IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[3-[[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carbonyl]amino]propoxyimino]acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Canonical SMILES: C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)NCCCO/N=C(/C1=C(SC(=N1)N)Cl)\\C(=O)N[C@H]1[C@@H]2N(C1=O)C(=C(CS2)C[N+]1=CC=CC=C1)C(=O)[O-])CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O
InChI: InChI=1S/C87H95Cl3N16O28S2/c1-33(2)20-45(94-5)74(117)100-62-66(112)36-11-14-49(43(88)22-36)130-51-24-38-25-52(70(51)134-85-71(69(115)68(114)53(31-107)132-85)133-55-29-87(4,93)72(116)34(3)129-55)131-50-15-12-37(23-44(50)89)67(113)63-81(124)99-59(42-26-40(108)27-48(110)56(42)41-21-35(10-13-47(41)109)57(77(120)101-63)98-78(121)58(38)97-75(118)46(28-54(91)111)96-80(62)123)76(119)95-16-9-19-128-104-61(60-73(90)136-86(92)103-60)79(122)102-64-82(125)106-65(84(126)127)39(32-135-83(64)106)30-105-17-7-6-8-18-105/h6-8,10-15,17-18,21-27,33-34,45-46,53,55,57-59,62-64,66-69,71-72,83,85,94,107,112-116H,9,16,19-20,28-32,93H2,1-5H3,(H15-,91,92,95,96,97,98,99,100,101,102,103,104,108,109,110,111,117,118,119,120,121,122,123,124,126,127)/t34-,45+,46-,53+,55-,57+,58+,59-,62+,63-,64+,66+,67+,68+,69-,71+,72+,83+,85-,87-/m0/s1
InChIKey: OGUAFUAJSPORAH-KHCCTVBNSA-N

Cross-matching ID

PubChem CID: 76960417
CAS Number: 722454-12-8
TTD ID: D0Q6RG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial DD-carboxypeptidase (Bact vanYB)	TTLP6GN	VANY_ENTFA	Inhibitor	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2	ClinicalTrials.gov (NCT00442832) TD-1792 in Gram-positive Complicated Skin and Skin Structure Infection. U.S. National Institutes of Health.
3	How many modes of action should an antibiotic have Curr Opin Pharmacol. 2008 Oct;8(5):564-73.
4	Binding of cephalothin and cefotaxime to D-ala-D-ala-peptidase reveals a functional basis of a natural mutation in a low-affinity penicillin-binding protein and in extended-spectrum beta-lactamases. Biochemistry. 1995 Jul 25;34(29):9532-40.
5	Has nature already identified all useful antibacterial targets Curr Opin Microbiol. 2008 Oct;11(5):387-92.
6	A 1.2-A snapshot of the final step of bacterial cell wall biosynthesis. Proc Natl Acad Sci U S A. 2001 Feb 13;98(4):1427-31.
7	Extended-spectrum cephalosporinases: structure, detection and epidemiology. Future Microbiol. 2007 Jun;2:297-307.
8	Synthesis and evaluation of 3-(dihydroxyboryl)benzoic acids as D,D-carboxypeptidase R39 inhibitors. J Med Chem. 2009 Oct 8;52(19):6097-106.
9	DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.
10	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
11	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.