Details of the Drug

General Information of Drug (ID: DMB6M1P)

Drug Name
PT-112
Synonyms
167683-61-6; Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl)-; 1-(5-bromopyridin-2-yl)-3-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]thiourea; N-(2-(2-Chloro-3-ethoxy-6-fluorophenethyl))-N'-(2-(5-bromopyridyl))thiourea; PETT deriv. 9; N-[2-(2-Chloro-3-ethoxy-6-fluorophenethyl)]-N'-[2-(5-bromopyridyl)]thiourea; Thiourea, N-(5-bromo-2-pyridinyl)-N'-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-; PT-112; AC1MHDLZ; SCHEMBL6906082; CHEMBL398891; BDBM2859; LY300046HCl Analog 10; DTXSID70168348
Indication
Disease Entry ICD 11 Status REF
Multiple myeloma 2A83 Phase 1 [1]
Solid tumour/cancer 2A00-2F9Z Phase 1 [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 432.7
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H16BrClFN3OS
IUPAC Name
1-(5-bromopyridin-2-yl)-3-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]thiourea
Canonical SMILES
CCOC1=C(C(=C(C=C1)F)CCNC(=S)NC2=NC=C(C=C2)Br)Cl
InChI
InChI=1S/C16H16BrClFN3OS/c1-2-23-13-5-4-12(19)11(15(13)18)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)
InChIKey
DTHZUSMREBJMBT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3001152
CAS Number
167683-61-6
TTD ID
D06KXS
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Human immunodeficiency virus Reverse transcriptase (HIV RT) TT84ETX POL_HV1B1 Inhibitor [3]
Molecular Interaction Atlas (MIA) 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 (NCT02266745) A Phase 1 Study of PT-112 Injection in Subjects With Advanced Solid Tumors. U.S. National Institutes of Health.
3 Phenethylthiazolylthiourea (PETT) compounds as a new class of HIV-1 reverse transcriptase inhibitors. 2. Synthesis and further structure-activity r... J Med Chem. 1996 Oct 11;39(21):4261-74.