Details of the Drug

General Information of Drug (ID: DM7J9O6)

Drug Name

Ac-WKY-NH2

Synonyms

CHEMBL1164996

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): 3

Molecular Weight (mw)

536.6

Logarithm of the Partition Coefficient (xlogp)

0.8

Rotatable Bond Count (rotbonds)

14

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C28H36N6O5
IUPAC Name: (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide
Canonical SMILES: CC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N
InChI: InChI=1S/C28H36N6O5/c1-17(35)32-25(15-19-16-31-22-7-3-2-6-21(19)22)28(39)33-23(8-4-5-13-29)27(38)34-24(26(30)37)14-18-9-11-20(36)12-10-18/h2-3,6-7,9-12,16,23-25,31,36H,4-5,8,13-15,29H2,1H3,(H2,30,37)(H,32,35)(H,33,39)(H,34,38)/t23-,24-,25-/m0/s1
InChIKey: NIAKXWGYSYBRJH-SDHOMARFSA-N