Details of the Drug

General Information of Drug (ID: DMYHADT)

Drug Name
Ac-Asp-Arg-Leu-Asp-Ser-OH
Synonyms CHEMBL238484; Ac-Asp-Arg-Leu-Asp-Ser-OH; Acetyl-Asp-Arg-Leu-Asp-Ser-OH; ZINC28869420
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) 646.6
Logarithm of the Partition Coefficient (xlogp) -4.1
Rotatable Bond Count (rotbonds) 21
Hydrogen Bond Donor Count (hbonddonor) 11
Hydrogen Bond Acceptor Count (hbondacc) 13
Chemical Identifiers
Formula
C25H42N8O12
IUPAC Name
(3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Canonical SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C25H42N8O12/c1-11(2)7-14(21(41)32-16(9-19(38)39)23(43)33-17(10-34)24(44)45)31-20(40)13(5-4-6-28-25(26)27)30-22(42)15(8-18(36)37)29-12(3)35/h11,13-17,34H,4-10H2,1-3H3,(H,29,35)(H,30,42)(H,31,40)(H,32,41)(H,33,43)(H,36,37)(H,38,39)(H,44,45)(H4,26,27,28)/t13-,14-,15-,16-,17-/m0/s1
InChIKey
MBZXDXZGPJKBRJ-WOYTXXSLSA-N
Cross-matching ID
PubChem CID
11764797
ChEBI ID
CHEMBL238484
TTD ID
D01AXA
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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 Synthesis and biological evaluation of non-peptide alpha(v)beta(3)/alpha(5)beta(1) integrin dual antagonists containing 5,6-dihydropyridin-2-one sc... Bioorg Med Chem. 2007 Dec 1;15(23):7380-90.