Details of the Drug

General Information of Drug (ID: DM0HKU7)

Drug Name

Macozinone

Synonyms

PBTZ169; 1377239-83-2; PBTZ-169; 2-(4-(cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one; UNII-A3M1353L40; A3M1353L40; 2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one; 4H-1,3-Benzothiazin-4-one, 2-(4-(cyclohexylmethyl)-1-piperazinyl)-8-nitro-6-(trifluoromethyl)-; 4H-1,3-Benzothiazin-4-one, 2-[4-(cyclohexylmethyl)-1-piperazinyl]-8-nitro-6-(trifluoromethyl)-; Macozinone [INN]; SCHEMBL6128230; CHEMBL3330226; BTZ-169; PBTZ 169;PBTZ-169; BCP18094; EX-A1013; PBTZ-169;PBTZ 169;Macozinone; BDBM50515570; MFCD28902203; s6549; AKOS030526001; ZINC141433347; CS-5777; DB14821; SB19755; YH65042; BS-15317; HY-12903; DS-015880; 2-(4-(Cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-trifluoromethyl-4H-1,3-benzothiazin-4-one

Indication

Disease Entry	ICD 11	Status	REF
Mycobacterium infection	1B10-1B21	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

456.5

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C20H23F3N4O3S
IUPAC Name: 2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
Canonical SMILES: C1CCC(CC1)CN2CCN(CC2)C3=NC(=O)C4=C(S3)C(=CC(=C4)C(F)(F)F)[N+](=O)[O-]
InChI: InChI=1S/C20H23F3N4O3S/c21-20(22,23)14-10-15-17(16(11-14)27(29)30)31-19(24-18(15)28)26-8-6-25(7-9-26)12-13-4-2-1-3-5-13/h10-11,13H,1-9,12H2
InChIKey: BJDZBXGJNBMCAV-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 57331386
CAS Number: 1377239-83-2
DrugBank ID: DB14821
TTD ID: DTO06Y

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Mycobacterium Decaprenylphosphoryl-beta-D-ribose oxidase (McyB dprE1)	TTLOHU4	DPRE1_MYCTU	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT04150224) Safety, Tolerability, Pharmacokinetics and Food Effects Study of PBTZ169. U.S. National Institutes of Health.
2	Spirocyclic and Bicyclic 8-Nitrobenzothiazinones for Tuberculosis with Improved Physicochemical and Pharmacokinetic Properties. ACS Med Chem Lett. 2019 Feb 23;10(3):348-351.