Details of the Drug

General Information of Drug (ID: DMG19LW)

Drug Name
Ac-Cys-Ile-Phe(4-NO2)-Lys-Phe(4-NO2)-Tyr
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 952
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 25
Hydrogen Bond Donor Count (hbonddonor) 10
Hydrogen Bond Acceptor Count (hbondacc) 15
Chemical Identifiers
Formula
C44H57N9O13S
IUPAC Name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Canonical SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)NC(=O)[C@H](CS)NC(=O)C
InChI
InChI=1S/C44H57N9O13S/c1-4-25(2)38(51-42(59)37(24-67)46-26(3)54)43(60)49-35(22-28-10-16-31(17-11-28)53(65)66)40(57)47-33(7-5-6-20-45)39(56)48-34(21-27-8-14-30(15-9-27)52(63)64)41(58)50-36(44(61)62)23-29-12-18-32(55)19-13-29/h8-19,25,33-38,55,67H,4-7,20-24,45H2,1-3H3,(H,46,54)(H,47,57)(H,48,56)(H,49,60)(H,50,58)(H,51,59)(H,61,62)/t25?,33-,34-,35-,36-,37-,38-/m0/s1
InChIKey
BQZNGWRLXCQNSI-LBNFHWTGSA-N
Cross-matching ID
PubChem CID
44412036
TTD ID
D08AWZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Proto-oncogene c-Src (SRC) TT6PKBN SRC_HUMAN Inhibitor [1]
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
Proto-oncogene c-Src (SRC) DTT SRC 6.45E-01 -0.08 -0.58
Proto-oncogene c-Src (SRC) DTT SRC 2.08E-03 -0.52 -1.62
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and structure-activity relationships of linear and conformationally constrained peptide analogues of CIYKYY as Src tyrosine kinase inhibi... J Med Chem. 2006 Jun 1;49(11):3395-401.