Details of the Drug

General Information of Drug (ID: DMW2VOX)

Drug Name

FITC-LMNNAEHINQFYMFI

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

2258.6

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C107H136N22O27S3
IUPAC Name: (3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(3'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)carbamothioylamino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
Canonical SMILES: CC[C@H](C)C(C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NC([C@@H](C)CC)C(=O)O)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=S)NC5=CC=CC6=C5C(=O)OC67C8=C(C=C(C=C8)O)OC9=CC=CC=C79
InChI: InChI=1S/C107H136N22O27S3/c1-10-55(5)88(103(151)125-79(51-85(111)135)99(147)116-68(35-37-82(108)132)91(139)119-73(44-58-21-14-12-15-22-58)98(146)121-74(46-60-29-31-62(130)32-30-60)97(145)118-70(39-41-158-8)93(141)120-75(45-59-23-16-13-17-24-59)101(149)129-89(104(152)153)56(6)11-2)128-102(150)76(47-61-52-112-53-113-61)122-92(140)69(36-38-86(136)137)115-90(138)57(7)114-95(143)77(49-83(109)133)124-100(148)78(50-84(110)134)123-94(142)71(40-42-159-9)117-96(144)72(43-54(3)4)127-106(157)126-67-27-20-26-66-87(67)105(154)156-107(66)64-25-18-19-28-80(64)155-81-48-63(131)33-34-65(81)107/h12-34,48,52-57,68-79,88-89,130-131H,10-11,35-47,49-51H2,1-9H3,(H2,108,132)(H2,109,133)(H2,110,134)(H2,111,135)(H,112,113)(H,114,143)(H,115,138)(H,116,147)(H,117,144)(H,118,145)(H,119,139)(H,120,141)(H,121,146)(H,122,140)(H,123,142)(H,124,148)(H,125,151)(H,128,150)(H,129,149)(H,136,137)(H,152,153)(H2,126,127,157)/t55-,56-,57-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,88?,89?,107?/m0/s1
InChIKey: IHNJXISEZYRUDB-YDQBPDQJSA-N

Cross-matching ID

PubChem CID: 44577018
TTD ID: D05TNI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Plasmodium Cysteine protease falcipain-2 (Malaria CPF2)	TT7EASG	Q9N6S8_PLAFA	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	A prodomain peptide of Plasmodium falciparum cysteine protease (falcipain-2) inhibits malaria parasite development. J Med Chem. 2008 Jun 12;51(11):3116-23.