Details of the Drug

General Information of Drug (ID: DMSF8UC)

Drug Name

MOL 6131

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)

752.9

Logarithm of the Partition Coefficient (xlogp)

4.9

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C44H48N8O4
IUPAC Name: N-[[4-(aminomethyl)phenyl]methyl]-8-[1-[4-[[2-(4-aminophenyl)acetyl]amino]butanoyl]piperidin-4-yl]-1-methylidene-2-(naphthalen-1-ylmethyl)-3-oxo-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
Canonical SMILES: C=C1N(C(=O)N2N1C(=CC=C2C(=O)NCC3=CC=C(C=C3)CN)C4CCN(CC4)C(=O)CCCNC(=O)CC5=CC=C(C=C5)N)CC6=CC=CC7=CC=CC=C76
InChI: InChI=1S/C44H48N8O4/c1-30-50(29-36-8-4-7-34-6-2-3-9-38(34)36)44(56)52-40(43(55)48-28-33-13-11-32(27-45)12-14-33)20-19-39(51(30)52)35-21-24-49(25-22-35)42(54)10-5-23-47-41(53)26-31-15-17-37(46)18-16-31/h2-4,6-9,11-20,35H,1,5,10,21-29,45-46H2,(H,47,53)(H,48,55)
InChIKey: VVCVJEWENXURHU-UHFFFAOYSA-N