Details of the Drug

General Information of Drug (ID: DMQZC0U)

Drug Name

MCL-129

Synonyms

MCL-129; CHEMBL362985; SCHEMBL5318500; SLGLZEJKMBCODK-UHFFFAOYSA-N; BDBM50166529; PDSP2_001273; PDSP1_001289; 1-(2-(4-fluorophenyl)-2-(4-isopropylpiperazin-1-yl)ethyl)-4-(4-(2-methoxynaphthalen-1-yl)butyl)piperazine; 1-[2-(4-fluorophenyl)-2-(4-isopropylhexahydro-1-pyrazinyl)ethyl]-4-[4-(2-methoxy-1-naphthyl)butyl]hexahydropyrazine; (+/-)-1-[2-(4-fluorophenyl)-2-(4-isopropylpiperazin-1-yl)ethyl]-4-[4-(2-methoxy-1-naphthyl)butyl]piperazine

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)

546.8

Logarithm of the Partition Coefficient (xlogp)

6.2

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C34H47FN4O
IUPAC Name: 1-[1-(4-fluorophenyl)-2-[4-[4-(2-methoxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine
Canonical SMILES: CC(C)N1CCN(CC1)C(CN2CCN(CC2)CCCCC3=C(C=CC4=CC=CC=C43)OC)C5=CC=C(C=C5)F
InChI: InChI=1S/C34H47FN4O/c1-27(2)38-22-24-39(25-23-38)33(29-11-14-30(35)15-12-29)26-37-20-18-36(19-21-37)17-7-6-10-32-31-9-5-4-8-28(31)13-16-34(32)40-3/h4-5,8-9,11-16,27,33H,6-7,10,17-26H2,1-3H3
InChIKey: SLGLZEJKMBCODK-UHFFFAOYSA-N