Details of the Drug

General Information of Drug (ID: DMUHVEA)

Drug Name

FPL-14294

Synonyms

Fpl 14294; Hpa(SO3H)-met-gly-trp-met-asp-mephe-NH2NH3; (3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-4-methylsulfanyl-2-[[2-(4-sulfooxyphenyl)acetyl]amino]butanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid; 4-(Sulfoxy)-phenylacetyl(mephe6)cck-6; 4-(Sulfoxy)phenylacetyl-methionyl-glycyl-trptophyl-methionyl-aspartyl-methylphenylalaninehydrazide

Indication

Disease Entry	ICD 11	Status	REF
Obesity	5B81	Preclinical	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

1013.2

Logarithm of the Partition Coefficient (xlogp)

-0.3

Rotatable Bond Count (rotbonds)

28

Hydrogen Bond Donor Count (hbonddonor)

10

Hydrogen Bond Acceptor Count (hbondacc)

16

Chemical Identifiers

Formula: C45H56N8O13S3
IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-4-methylsulfanyl-2-[[2-(4-sulfooxyphenyl)acetyl]amino]butanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid
Canonical SMILES: CN[C@@H](CC1=CC=CC=C1)C(=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)CC4=CC=C(C=C4)OS(=O)(=O)O
InChI: InChI=1S/C45H56N8O13S3/c1-46-35(21-27-9-5-4-6-10-27)43(60)53-45(62)37(24-40(56)57)52-42(59)34(18-20-68-3)51-44(61)36(23-29-25-47-32-12-8-7-11-31(29)32)50-39(55)26-48-41(58)33(17-19-67-2)49-38(54)22-28-13-15-30(16-14-28)66-69(63,64)65/h4-16,25,33-37,46-47H,17-24,26H2,1-3H3,(H,48,58)(H,49,54)(H,50,55)(H,51,61)(H,52,59)(H,56,57)(H,53,60,62)(H,63,64,65)/t33-,34-,35-,36-,37-/m0/s1
InChIKey: PKMRCHBERGHHNY-LTLCPEALSA-N