Details of the Drug

General Information of Drug (ID: DMCV2KQ)

Drug Name
TP-9201
Synonyms Acetyl-L-cysteinyl-L-asparaginyl-L-prolyl-L-arginyl-glycyl-L-aspartyl-L-(4-O-methyl)-tyrosyl-L-arginyl-L-cysteinamide cyclic 1-9-disulfide
Indication
Disease Entry ICD 11 Status REF
Thrombosis DB61-GB90 Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 1136.3
Logarithm of the Partition Coefficient (xlogp) -6.7
Rotatable Bond Count (rotbonds) 17
Hydrogen Bond Donor Count (hbonddonor) 15
Hydrogen Bond Acceptor Count (hbondacc) 18
Chemical Identifiers
Formula
C45H69N17O14S2
IUPAC Name
2-[(3S,6R,11R,14S,17S,20S,26S,29S)-6-acetamido-3-(2-amino-2-oxoethyl)-11-carbamoyl-14,26-bis[3-(diaminomethylideneamino)propyl]-17-[(4-methoxyphenyl)methyl]-2,5,13,16,19,22,25,28-octaoxo-8,9-dithia-1,4,12,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontan-20-yl]acetic acid
Canonical SMILES
CC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC1=O)CC(=O)N)CCCN=C(N)N)CC(=O)O)CC3=CC=C(C=C3)OC)CCCN=C(N)N)C(=O)N
InChI
InChI=1S/C45H69N17O14S2/c1-22(63)55-31-21-78-77-20-30(36(47)68)61-38(70)26(7-4-14-53-45(50)51)57-39(71)27(16-23-9-11-24(76-2)12-10-23)59-40(72)28(18-35(66)67)56-34(65)19-54-37(69)25(6-3-13-52-44(48)49)58-42(74)32-8-5-15-62(32)43(75)29(17-33(46)64)60-41(31)73/h9-12,25-32H,3-8,13-21H2,1-2H3,(H2,46,64)(H2,47,68)(H,54,69)(H,55,63)(H,56,65)(H,57,71)(H,58,74)(H,59,72)(H,60,73)(H,61,70)(H,66,67)(H4,48,49,52)(H4,50,51,53)/t25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKey
RRPUNOOJZOAZNU-ALERXTORSA-N
Cross-matching ID
PubChem CID
6918252
ChEBI ID
CHEMBL2370500
CAS Number
138297-15-1
TTD ID
D0C7JH
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glycoprotein IIb/IIIa receptor (GPIIb/IIIa) TT38RM1 ITA2B_HUMAN ; ITB3_HUMAN Modulator [2]
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Molecular Expression Atlas of This Drug

The Studied Disease Thrombosis
ICD Disease Classification DB61-GB90
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Glycoprotein IIb/IIIa receptor (GPIIb/IIIa) DTT ITGA2B; ITGB3 7.83E-01 -0.11 -0.45
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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 800001874)
2 TP-9201, a glycoprotein IIb/IIIa platelet receptor antagonist, prevents rethrombosis after successful arterial thrombolysis in the dog. Stroke. 1997 Sep;28(9):1789-96.