Details of the Drug

General Information of Drug (ID: DMFA27N)

Drug Name
PD142893
Synonyms
PD 142893; PD-142893; CHEMBL438194; 143037-36-9; Ac-Dip-leu-asp-ile-ile-trp; Acetyldiphenylalanyl-leucyl-aspartyl-isoleucyl-isoleucyl-tryptophan; AC1L3U2Y; DTXSID40162297; IFDNLSRYZKUGIR-KXXXQFFTSA-N; BDBM50001218; N-(N-(N-(N-(N-(N-Acetyl-3-(1,1'-biphenyl)-4-yl-D-alanyl)-L-leucyl)-L-alpha-aspartyl)-L-isoleucyl)-L-isoleucyl)-L-tryptophan; Ac-3-(1,1'-Biphenyl-4-yl)-D-Ala-L-Leu-L-Asp-L-Ile-L-Ile-L-Trp-OH; L-Tryptophan, N-(N-(N-(N-(N-(N-acetyl-3-(1,1'-biphenyl)-4-yl-D-alanyl)-L-leucyl)-L-alpha-aspartyl)-L-isoleucyl)-L-isol
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 924.1
Logarithm of the Partition Coefficient (xlogp) 5
Rotatable Bond Count (rotbonds) 25
Hydrogen Bond Donor Count (hbonddonor) 9
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C50H65N7O10
IUPAC Name
(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Canonical SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC3=CC=C(C=C3)C4=CC=CC=C4)NC(=O)C
InChI
InChI=1S/C50H65N7O10/c1-8-29(5)43(48(64)55-41(50(66)67)25-35-27-51-37-18-14-13-17-36(35)37)57-49(65)44(30(6)9-2)56-47(63)40(26-42(59)60)54-45(61)38(23-28(3)4)53-46(62)39(52-31(7)58)24-32-19-21-34(22-20-32)33-15-11-10-12-16-33/h10-22,27-30,38-41,43-44,51H,8-9,23-26H2,1-7H3,(H,52,58)(H,53,62)(H,54,61)(H,55,64)(H,56,63)(H,57,65)(H,59,60)(H,66,67)/t29-,30-,38-,39+,40-,41-,43-,44-/m0/s1
InChIKey
IFDNLSRYZKUGIR-KXXXQFFTSA-N
Cross-matching ID
PubChem CID
122149
ChEBI ID
CHEMBL438194
CAS Number
143037-36-9
TTD ID
D0S9JH
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Endothelin A receptor (EDNRA) TTKRD0G EDNRA_HUMAN Antagonist [1]
Endothelin B receptor (EDNRB) TT3ZTGU EDNRB_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Endothelin A receptor (EDNRA) DTT EDNRA 3.19E-05 -2.69 -1.71
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Human optic nerve head astrocytes as a target for endothelin-1. Invest Ophthalmol Vis Sci. 2002 Aug;43(8):2704-13.