Details of the Drug

General Information of Drug (ID: DM4ZNKX)

Drug Name

PA-1806

Synonyms

BMS-180680; SQ-32633; SQ-33110; BMS-180680-01

Indication

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

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

567.5

Logarithm of the Partition Coefficient (xlogp)

0

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

16

Chemical Identifiers

Formula: C19H17N7O10S2
IUPAC Name: 3-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxymethyl]-6,7-dihydroxyquinoxaline-2-carboxylic acid
Canonical SMILES: C[C@@H]1[C@@H](C(=O)N1S(=O)(=O)O)NC(=O)/C(=N\\OCC2=NC3=CC(=C(C=C3N=C2C(=O)O)O)O)/C4=CSC(=N4)N
InChI: InChI=1S/C19H17N7O10S2/c1-6-13(17(30)26(6)38(33,34)35)24-16(29)14(10-5-37-19(20)23-10)25-36-4-9-15(18(31)32)22-8-3-12(28)11(27)2-7(8)21-9/h2-3,5-6,13,27-28H,4H2,1H3,(H2,20,23)(H,24,29)(H,31,32)(H,33,34,35)/b25-14-/t6-,13+/m1/s1
InChIKey: FAUHVXXXXAHABE-VHLYPECSSA-N

Cross-matching ID

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)

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 800011023)
2	Antibacterial activity of BMS-180680, a new catechol-containing monobactam. Antimicrob Agents Chemother. 1997 May;41(5):1010-6.