Details of the Drug

General Information of Drug (ID: DMFASRB)

Drug Name
RGD
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 346.34
Logarithm of the Partition Coefficient (xlogp) -6
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C12H22N6O6
IUPAC Name
(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
Canonical SMILES
C(C[C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O)N)CN=C(N)N
InChI
InChI=1S/C12H22N6O6/c13-6(2-1-3-16-12(14)15)10(22)17-5-8(19)18-7(11(23)24)4-9(20)21/h6-7H,1-5,13H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H4,14,15,16)/t6-,7-/m0/s1
InChIKey
IYMAXBFPHPZYIK-BQBZGAKWSA-N
Cross-matching ID
PubChem CID
104802
ChEBI ID
CHEMBL313763
CAS Number
99896-85-2
TTD ID
D07WDB
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glycoprotein IIb/IIIa receptor (GPIIb/IIIa) TT38RM1 ITA2B_HUMAN ; ITB3_HUMAN Binder [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Interstitial collagenase (MMP1) OTI4I2V1 MMP1_HUMAN Gene/Protein Processing [2]
Metalloproteinase inhibitor 1 (TIMP1) OTOXC51H TIMP1_HUMAN Gene/Protein Processing [2]
Myosin regulatory light polypeptide 9 (MYL9) OT6B22JB MYL9_HUMAN Post-Translational Modifications [3]
POU domain, class 5, transcription factor 1 (POU5F1) OTDHHN7O PO5F1_HUMAN Gene/Protein Processing [3]
Transcription factor AP-2-alpha (TFAP2A) OTMYT3NK AP2A_HUMAN Gene/Protein Processing [3]
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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
Glycoprotein IIb/IIIa receptor (GPIIb/IIIa) DTT ITGA2B; ITGB3 7.83E-01 -0.11 -0.45
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 AlphaIIbbeta3 and its antagonism at the new millennium. Thromb Haemost. 2001 Jul;86(1):34-40.
2 Arg-Gly-Asp (RGD) peptide ameliorates carbon tetrachloride-induced liver fibrosis via inhibition of collagen production and acceleration of collagenase activity. Int J Mol Med. 2004 Dec;14(6):1049-53.
3 Amniogenesis in Human Amniotic Sac Embryoids after Exposures to Organophosphate Flame Retardants. Environ Health Perspect. 2023 Apr;131(4):47007. doi: 10.1289/EHP11958. Epub 2023 Apr 7.