Details of the Drug

General Information of Drug (ID: DMEC2PH)

Drug Name

C(his-L-phe-arg-trp-Aoc)

Synonyms

CHEMBL211131

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

767.9

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

9

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C40H53N11O5
IUPAC Name: 2-[3-[(3S,6S,9S,12R)-9-benzyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohenicos-6-yl]propyl]guanidine
Canonical SMILES: C1CCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCC1)CC2=CNC3=CC=CC=C32)CCCN=C(N)N)CC4=CC=CC=C4)CC5=CN=CN5
InChI: InChI=1S/C40H53N11O5/c41-40(42)45-19-11-16-31-37(54)51-33(21-27-23-46-30-15-9-8-14-29(27)30)36(53)44-18-10-3-1-2-7-17-35(52)48-34(22-28-24-43-25-47-28)39(56)50-32(38(55)49-31)20-26-12-5-4-6-13-26/h4-6,8-9,12-15,23-25,31-34,46H,1-3,7,10-11,16-22H2,(H,43,47)(H,44,53)(H,48,52)(H,49,55)(H,50,56)(H,51,54)(H4,41,42,45)/t31-,32-,33-,34+/m0/s1
InChIKey: KYHILABVVZODQF-GZXHTMMISA-N