Details of the Drug

General Information of Drug (ID: DMJKHAB)

Drug Name

C(his-D-phe-arg-trp-Ahx)

Synonyms

CHEMBL379627; c(his-D-phe-arg-trp-Ahx)

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)

739.9

Logarithm of the Partition Coefficient (xlogp)

1.2

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

9

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C38H49N11O5
IUPAC Name: 2-[3-[(3S,6S,9R,12R)-9-benzyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-6-yl]propyl]guanidine
Canonical SMILES: C1CCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC1)CC2=CNC3=CC=CC=C32)CCCN=C(N)N)CC4=CC=CC=C4)CC5=CN=CN5
InChI: InChI=1S/C38H49N11O5/c39-38(40)43-17-9-14-29-35(52)49-31(19-25-21-44-28-13-7-6-12-27(25)28)34(51)42-16-8-2-5-15-33(50)46-32(20-26-22-41-23-45-26)37(54)48-30(36(53)47-29)18-24-10-3-1-4-11-24/h1,3-4,6-7,10-13,21-23,29-32,44H,2,5,8-9,14-20H2,(H,41,45)(H,42,51)(H,46,50)(H,47,53)(H,48,54)(H,49,52)(H4,39,40,43)/t29-,30+,31-,32+/m0/s1
InChIKey: NKDXCOMNRCSRHU-MLMSKLGMSA-N