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
TTD ID
D01AXA

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.