Details of the Drug

General Information of Drug (ID: DMBVYQR)

Drug Name
TCS2314
Synonyms TCS-2314; TCS 2314
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) 522.6
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C28H34N4O6
IUPAC Name
2-[1-[(3S)-4-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetic acid
Canonical SMILES
CC1=CC=CC=C1NC(=O)NC2=CC=C(C=C2)CC(=O)N3CCOC[C@H]3C(=O)N4CCC(CC4)CC(=O)O
InChI
InChI=1S/C28H34N4O6/c1-19-4-2-3-5-23(19)30-28(37)29-22-8-6-20(7-9-22)16-25(33)32-14-15-38-18-24(32)27(36)31-12-10-21(11-13-31)17-26(34)35/h2-9,21,24H,10-18H2,1H3,(H,34,35)(H2,29,30,37)/t24-/m0/s1
InChIKey
ITXAAOWFOURIHK-DEOSSOPVSA-N
Cross-matching ID
PubChem CID
11226207
TTD ID
D08XWS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Integrin alpha-4/beta-1 (ITGA4/B1) TT6S84X ITA4_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: 6590).
2 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. (Target id: 2580).