Details of the Drug

General Information of Drug (ID: DM2FNPO)

Drug Name	FR-901451
Synonyms	FR-901451; CHEMBL403896; fr901451
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 4	Molecular Weight (mw)	1284.4
	Logarithm of the Partition Coefficient (xlogp)	-2.8
	Rotatable Bond Count (rotbonds)	10
	Hydrogen Bond Donor Count (hbonddonor)	14
	Hydrogen Bond Acceptor Count (hbondacc)	19
Chemical Identifiers	Formula C61H81N13O18 IUPAC Name (1S,4S,7S,12S,13S,16S,19S,22S,28S,31S,38S)-13-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-22-benzyl-4-(1H-indol-2-ylmethyl)-12-methyl-16-(2-methylpropyl)-3,6,10,14,17,20,23,29,34,36,40,46-dodecaoxo-11,33-dioxa-2,5,15,18,21,24,30,37,41,47-decazatetracyclo[17.16.10.27,31.024,28]heptatetracontane-38-carboxylic acid Canonical SMILES C[C@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)C[C@H](NC(=O)[C@@H]3CC(=O)OC[C@@H](C(=O)N[C@@H](CCC(=O)O1)C(=O)N[C@H](C(=O)N3)CC4=CC5=CC=CC=C5N4)NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC2=O)CC7=CC=CC=C7)C(=O)O)CC(C)C)NC(=O)[C@H]([C@@H](C)O)N InChI InChI=1S/C61H81N13O18/c1-30(2)23-39-53(81)65-37-17-10-11-21-63-46(76)27-43(61(89)90)71-55(83)41-28-48(78)91-29-44(72-57(85)45-18-12-22-74(45)60(88)42(70-51(37)79)24-33-13-6-5-7-14-33)56(84)66-38(19-20-47(77)92-32(4)50(59(87)69-39)73-58(86)49(62)31(3)75)52(80)67-40(54(82)68-41)26-35-25-34-15-8-9-16-36(34)64-35/h5-9,13-16,25,30-32,37-45,49-50,64,75H,10-12,17-24,26-29,62H2,1-4H3,(H,63,76)(H,65,81)(H,66,84)(H,67,80)(H,68,82)(H,69,87)(H,70,79)(H,71,83)(H,72,85)(H,73,86)(H,89,90)/t31-,32+,37+,38+,39+,40+,41+,42+,43+,44+,45+,49+,50+/m1/s1 InChIKey OBJRDBYSSAEARM-WSFPPIIISA-N
Cross-matching ID	PubChem CID 44445940 TTD ID D0I0FM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neutrophil elastase (NE)	TTPLTSQ	ELNE_HUMAN	Inhibitor	[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
Neutrophil elastase (NE)	DTT	ELANE	9.42E-01	0.02	0.07
Neutrophil elastase (NE)	DTT	ELANE	1.43E-02	0.05	0.2

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Resisting degradation by human elastase: commonality of design features shared by 'canonical' plant and bacterial macrocyclic protease inhibitor sc... Bioorg Med Chem. 2007 Jul 1;15(13):4618-28.