Details of the Drug

General Information of Drug (ID: DMM1SLF)

Drug Name

KP-736

Synonyms

E-2-carboxylic acid disodium salt; [6R-[6alpha,7beta(Z)]-7-[[(2-Amino-4-thiazolyl)[[(1,4-dihydro-1,5-dihydroxy-4-oxo-2-pyridinyl)methoxy]imino]acetyl]amino]-8-oxo-3-[(1,2,3-thiadiazol-5-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en; (6R,7R)-7-[2-(2-Aminothiazol-4-yl)-2(Z)-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-ylmethoxyimino)acetamido]-3-(1,2,3-thiadiazol-5-ylthiomethyl)-3-cephem-4-carboxylic acid disodium salt

Indication

Disease Entry	ICD 11	Status	REF
Bacterial infection	1A00-1C4Z	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
2

Molecular Weight

682.6

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

9

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

18

Chemical Identifiers

Formula: C21H16N8Na2O8S4
IUPAC Name: disodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxy-5-oxido-4-oxopyridin-2-yl)methoxyimino]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Canonical SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=N\\OCC3=CC(=O)C(=CN3O)[O-])/C4=CSC(=N4)N)C(=O)[O-])CSC5=CN=NS5.[Na+].[Na+]
InChI: InChI=1S/C21H18N8O8S4.2Na/c22-21-24-10(7-40-21)14(26-37-4-9-1-11(30)12(31)3-28(9)36)17(32)25-15-18(33)29-16(20(34)35)8(6-39-19(15)29)5-38-13-2-23-27-41-13;;/h1-3,7,15,19,31,36H,4-6H2,(H2,22,24)(H,25,32)(H,34,35);;/q;2*+1/p-2/b26-14-;;/t15-,19-;;/m1../s1
InChIKey: RNPRGWFDYQHVDK-PUZJMABTSA-L

Cross-matching ID

PubChem CID: 9690114
TTD ID: D03REC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Penicillin binding protein (Bact PBP)	TTJP4SM	NOUNIPROTAC	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800000467)
2	In vitro antibacterial activity of KP-736, a new cephem antibiotic. Antimicrob Agents Chemother. 1991 Jan;35(1):104-10.