Details of the Drug

General Information of Drug (ID: DMCAFVN)

Drug Name
IRT-102
Indication
Disease Entry ICD 11 Status REF
Pancreatic cancer 2C10 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 573.7
Logarithm of the Partition Coefficient (xlogp) -2.1
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C27H35N5O7S
IUPAC Name
2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
Canonical SMILES
CSCCC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)
InChIKey
YFGBQHOOROIVKG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
42785
CAS Number
58569-55-4
TTD ID
D0J5UK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Opioid receptor zeta (OGFR) TT6IEYX OGFR_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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 800004141)
2 The opiate receptor binding interactions of 3H-methionine enkephalin, an opioid peptide. Eur J Pharmacol. 1978 Feb 1;47(3):319-31.