Details of the Drug

General Information of Drug (ID: DMXBQRJ)

Drug Name

Glu-Leu-Asp-Leu-(CHOH-CH2)-Ala-Ala-Glu-Phe

Synonyms

CHEMBL363255; Glu-Leu-Asp-Leu-(CHOH-CH2)-Ala-Ala-Glu-Phe

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

979.1

Logarithm of the Partition Coefficient (xlogp)

-4.4

Rotatable Bond Count (rotbonds)

33

Hydrogen Bond Donor Count (hbonddonor)

13

Hydrogen Bond Acceptor Count (hbondacc)

18

Chemical Identifiers

Formula: C45H70N8O16
IUPAC Name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(4S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-hydroxy-6-methyl-3-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES: C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NCC(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)N)O
InChI: InChI=1S/C45H70N8O16/c1-22(2)17-29(49-43(66)31(20-36(59)60)51-42(65)30(18-23(3)4)50-40(63)27(46)13-15-34(55)56)38(61)33(54)21-47-25(7)39(62)53-37(24(5)6)44(67)48-28(14-16-35(57)58)41(64)52-32(45(68)69)19-26-11-9-8-10-12-26/h8-12,22-25,27-33,37,47,54H,13-21,46H2,1-7H3,(H,48,67)(H,49,66)(H,50,63)(H,51,65)(H,52,64)(H,53,62)(H,55,56)(H,57,58)(H,59,60)(H,68,69)/t25-,27-,28-,29-,30-,31-,32-,33?,37-/m0/s1
InChIKey: WAHCXYBUKGOGCQ-SHELQGHFSA-N