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]
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) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 8
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
ChEBI ID
CHEMBL3330226
CAS Number
1377239-83-2
UNII
A3M1353L40
DrugBank ID
DB14821
TTD ID
DTO06Y
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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.