Details of the Drug

General Information of Drug (ID: DMOJL61)

Drug Name

GNF-PF-3955

Synonyms

GNF-Pf-3955; MLS000073091; SMR000013108; 500276-85-7; 2-Imino-8-methyl-10-oxo-1-phenethyl-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid (furan-2-ylmethyl)-amide; BAS 04995279; regid844814; AC1LDF87; MLS001385288; CHEMBL605747; cid_647145; BDBM49996; MolPort-000-197-560; HMS2774A18; STK703431; ZINC100662448; AKOS001655389; MCULE-3107531902; EU-0080883; Z57780857; N-(furan-2-ylmethyl)-2-imino-10-methyl-5-oxo-1-(2-phenylethyl)dipyrido[3,4-c:1'',2''-f]pyrimidine-3-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): 0

Molecular Weight (mw)

453.5

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C26H23N5O3
IUPAC Name: N-(furan-2-ylmethyl)-6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
Canonical SMILES: CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCC4=CC=CC=C4)C(=O)NCC5=CC=CO5
InChI: InChI=1S/C26H23N5O3/c1-17-7-5-12-31-23(17)29-24-21(26(31)33)15-20(25(32)28-16-19-10-6-14-34-19)22(27)30(24)13-11-18-8-3-2-4-9-18/h2-10,12,14-15,27H,11,13,16H2,1H3,(H,28,32)
InChIKey: AINLDDVHMMTZDO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 647145
TTD ID: D0H7BH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Induced myeloid leukemia cell differentiation protein Mcl-1 (MCL1)	TTL53M6	MCL1_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Induced myeloid leukemia cell differentiation protein Mcl-1 (MCL1)	DTT	MCL1	1.06E-04	1.29	2.97

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	In silico identification and biochemical evaluation of novel inhibitors of NRH:quinone oxidoreductase 2 (NQO2). Bioorg Med Chem Lett. 2010 Dec 15;20(24):7331-6.