Details of the Drug

General Information of Drug (ID: DMXUETW)

Drug Name

KMI-596

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

695.8

Logarithm of the Partition Coefficient (xlogp)

-0.2

Rotatable Bond Count (rotbonds)

18

Hydrogen Bond Donor Count (hbonddonor)

8

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C34H45N7O9
IUPAC Name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-3-hydroxy-4-oxo-4-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C(=O)NC2=CC=CC(=C2)C3=NOC(=O)N3)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)N
InChI: InChI=1S/C34H45N7O9/c1-18(2)15-25(38-32(47)27(19(3)4)39-30(45)23(35)13-14-26(42)43)31(46)37-24(16-20-9-6-5-7-10-20)28(44)33(48)36-22-12-8-11-21(17-22)29-40-34(49)50-41-29/h5-12,17-19,23-25,27-28,44H,13-16,35H2,1-4H3,(H,36,48)(H,37,46)(H,38,47)(H,39,45)(H,42,43)(H,40,41,49)/t23-,24-,25-,27-,28+/m0/s1
InChIKey: WXPDDAQNFBWSRN-WZFFGLSISA-N