Details of the Drug

General Information of Drug (ID: DMSDFOC)

Drug Name
peptide III-BTD
Synonyms
Peptide III-BTD; AC1NSKGB; GTPL1696; (3S,6R)-6-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-N-[(2R)-1-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
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): 3 Molecular Weight (mw) 904.5
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 22
Hydrogen Bond Donor Count (hbonddonor) 10
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C40H62ClN13O7S
IUPAC Name
(3S,6R)-6-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-N-[(2R)-1-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
Canonical SMILES
CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H]2CCC3N(C2=O)[C@H](CS3)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CC4=CC=C(C=C4)Cl)C(=O)N
InChI
InChI=1S/C40H62ClN13O7S/c1-22(55)49-26(9-5-17-47-39(43)44)34(57)53-30(20-23-7-3-2-4-8-23)36(59)51-28-15-16-32-54(38(28)61)31(21-62-32)37(60)50-27(10-6-18-48-40(45)46)35(58)52-29(33(42)56)19-24-11-13-25(41)14-12-24/h11-14,23,26-32H,2-10,15-21H2,1H3,(H2,42,56)(H,49,55)(H,50,60)(H,51,59)(H,52,58)(H,53,57)(H4,43,44,47)(H4,45,46,48)/t26-,27+,28+,29+,30-,31+,32?/m0/s1
InChIKey
TVMPRXGFXMXJRH-DLYPAOLNSA-N
Cross-matching ID
PubChem CID
5311338
TTD ID
D09SUP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nociceptin receptor (OPRL1) TTNT7K8 OPRX_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Nociceptin receptor (OPRL1) DTT OPRL1 1.75E-01 0.05 0.25
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 1696).
2 Ligands for kappa-opioid and ORL1 receptors identified from a conformationally constrained peptide combinatorial library. J Biol Chem. 1999 Sep 24;274(39):27513-22.