Details of the Drug

General Information of Drug (ID: DM06DI1)

Drug Name
TCI15
Synonyms TCI15; GTPL6582; (2S)-2-{[(4S)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidin-4-yl]formamido}-3-[(benzylcarbamoyl)amino]propanoic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 520.6
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C23H28N4O6S2
IUPAC Name
(2S)-2-[[(4S)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid
Canonical SMILES
CC1([C@@H](N(CS1)S(=O)(=O)C2=CC=CC=C2)C(=O)N[C@@H](CNC(=O)NCC3=CC=CC=C3)C(=O)O)C
InChI
InChI=1S/C23H28N4O6S2/c1-23(2)19(27(15-34-23)35(32,33)17-11-7-4-8-12-17)20(28)26-18(21(29)30)14-25-22(31)24-13-16-9-5-3-6-10-16/h3-12,18-19H,13-15H2,1-2H3,(H,26,28)(H,29,30)(H2,24,25,31)/t18-,19-/m0/s1
InChIKey
XKLHCUGVLCGKKX-OALUTQOASA-N
Cross-matching ID
PubChem CID
73755228
TTD ID
D0XF7N

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Integrin alpha-2/beta-1 (ITGA2/B1) TTMSB0A ITA2_HUMAN-ITB1_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6582).
2 Small-molecule inhibitors of integrin alpha2beta1 that prevent pathological thrombus formation via an allosteric mechanism. Proc Natl Acad Sci U S A. 2009 Jan 20;106(3):719-24.