Details of the Drug

General Information of Drug (ID: DM9MDBO)

Drug Name
AcDRGDS
Synonyms CHEMBL241297; AcDRGDS; Acetyl-Asp-Arg-Gly-Asp-Ser-OH
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): 5 Molecular Weight (mw) 590.5
Logarithm of the Partition Coefficient (xlogp) -5.9
Rotatable Bond Count (rotbonds) 19
Hydrogen Bond Donor Count (hbonddonor) 11
Hydrogen Bond Acceptor Count (hbondacc) 13
Chemical Identifiers
Formula
C21H34N8O12
IUPAC Name
(3S)-3-acetamido-4-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Canonical SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChI
InChI=1S/C21H34N8O12/c1-9(31)26-11(5-15(33)34)18(38)28-10(3-2-4-24-21(22)23)17(37)25-7-14(32)27-12(6-16(35)36)19(39)29-13(8-30)20(40)41/h10-13,30H,2-8H2,1H3,(H,25,37)(H,26,31)(H,27,32)(H,28,38)(H,29,39)(H,33,34)(H,35,36)(H,40,41)(H4,22,23,24)/t10-,11-,12-,13-/m0/s1
InChIKey
SSQXWSYTLDJJAP-CYDGBPFRSA-N
Cross-matching ID
PubChem CID
10415998
TTD ID
D0X4EE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Integrin alpha-V (ITGAV) TTT1R2L ITAV_HUMAN Inhibitor [1]
ITGB3 messenger RNA (ITGB3 mRNA) TTJA1ZO ITB3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Inhibition of cancer cell adhesion by heterochiral Pro-containing RGD mimetics. Bioorg Med Chem Lett. 2007 Apr 15;17(8):2329-33.