Details of the Drug

General Information of Drug (ID: DMFVGXW)

Drug Name

AM-1241

Synonyms

444912-48-5; AM1241; AM-1241; (2-iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)methanone; ZUHIXXCLLBMBDW-UHFFFAOYSA-N; AM 1241; GTPL3316; SCHEMBL2030690; CHEMBL408430; CTK8B9184; BDBM21283; MolPort-009-019-655; HMS3651A13; HMS3650F09; MFCD11045986; (R,S)-AM1241; (1-(Methylpiperidin-2-ylmethyl)-3-(2-iodo-5-nitrobenzoyl)indole); ANW-62168; s1544; AKOS016004972; SB19545; CCG-208738; NCGC00165726-04; NCGC00165726-01; HY-18640; TC-150913; LS-192021; KB-206133; AX8233934; SW219858-1; CS-0011638; ST24033932; Z-3231

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): 1

Molecular Weight (mw)

503.3

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C22H22IN3O3
IUPAC Name: (2-iodo-5-nitrophenyl)-[1-[(1-methylpiperidin-2-yl)methyl]indol-3-yl]methanone
Canonical SMILES: CN1CCCCC1CN2C=C(C3=CC=CC=C32)C(=O)C4=C(C=CC(=C4)[N+](=O)[O-])I
InChI: InChI=1S/C22H22IN3O3/c1-24-11-5-4-6-16(24)13-25-14-19(17-7-2-3-8-21(17)25)22(27)18-12-15(26(28)29)9-10-20(18)23/h2-3,7-10,12,14,16H,4-6,11,13H2,1H3
InChIKey: ZUHIXXCLLBMBDW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10141893
CAS Number: 444912-48-5
TTD ID: D0O3NY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cannabinoid receptor 1 (CB1)	TT6OEDT	CNR1_HUMAN	Inhibitor	[2]
Cannabinoid receptor 2 (CB2)	TTMSFAW	CNR2_HUMAN	Inhibitor	[2]

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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
Cannabinoid receptor 1 (CB1)	DTT	CNR1	5.59E-02	-0.22	-0.45
Cannabinoid receptor 1 (CB1)	DTT	CNR1	7.68E-01	-0.06	-0.46

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3316).
2	Indol-3-ylcycloalkyl ketones: effects of N1 substituted indole side chain variations on CB(2) cannabinoid receptor activity. J Med Chem. 2010 Jan 14;53(1):295-315.