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
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 CAS Number 143037-36-9 TTD ID D0S9JH

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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References

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