Details of the Drug

General Information of Drug (ID: DMH1YN6)

Drug Name

MMI-175

Synonyms

MMI-175; N-[(4S,5S,7R)-8-({(S)-1-[(BENZYLAMINO)OXOMETHYL]-2-METHYLPROPYL}AMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXO-OCT-4-YL]-(4S,7S)-4-ISOPROPYL-2,5,9-TRIOXO-1-OXA-3,6,10-TRIAZACYCLOHEXADECANE-7-CARBOXAMIDE; 1xs7; AC1L9MVD; SCHEMBL8270563; CHEMBL362592; BDBM16271; amide-urethane derived inhibitor 2c; DB02378; (4S,7S)-N-[(1S,2S,4R)-5-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]amino}-2-hydroxy-4-methyl-1-(2-methylpropyl)-5-oxopentyl]-4-(1-methylethyl)-2,5,9-trioxo-1-oxa-3,6,10-triazacyclohexadecane-7-carboxamide

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): 3

Molecular Weight (mw)

730.9

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

14

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C38H62N6O8
IUPAC Name: (4S,7S)-N-[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-2,5,9-trioxo-4-propan-2-yl-1-oxa-3,6,10-triazacyclohexadecane-7-carboxamide
Canonical SMILES: C[C@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@@H]1CC(=O)NCCCCCCOC(=O)N[C@H](C(=O)N1)C(C)C)O)C(=O)N[C@@H](C(C)C)C(=O)NCC2=CC=CC=C2
InChI: InChI=1S/C38H62N6O8/c1-23(2)19-28(30(45)20-26(7)34(47)43-32(24(3)4)36(49)40-22-27-15-11-10-12-16-27)41-35(48)29-21-31(46)39-17-13-8-9-14-18-52-38(51)44-33(25(5)6)37(50)42-29/h10-12,15-16,23-26,28-30,32-33,45H,8-9,13-14,17-22H2,1-7H3,(H,39,46)(H,40,49)(H,41,48)(H,42,50)(H,43,47)(H,44,51)/t26-,28+,29+,30+,32+,33+/m1/s1
InChIKey: QJAPFAZHNSZLJE-CWURXVSKSA-N