Details of the Drug

General Information of Drug (ID: DMEHN2L)

Drug Name

RS-136270

Synonyms

RS-136270; 1-[(3-chlorophenyl)methyl]pyrrole-2-carboxylic Acid; AC1NNKLD; GTPL780; SCHEMBL12951306; AKOS011823849

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

235.66

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C12H10ClNO2
IUPAC Name: 1-[(3-chlorophenyl)methyl]pyrrole-2-carboxylic acid
Canonical SMILES: C1=CC(=CC(=C1)Cl)CN2C=CC=C2C(=O)O
InChI: InChI=1S/C12H10ClNO2/c13-10-4-1-3-9(7-10)8-14-6-2-5-11(14)12(15)16/h1-7H,8H2,(H,15,16)
InChIKey: VPTUTBZAHHDMAA-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
C-C chemokine receptor type 2 (CCR2)	TTFZYTO	CCR2_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction 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: 780).
2	Identification of the binding site for a novel class of CCR2b chemokine receptor antagonists: binding to a common chemokine receptor motif within t... J Biol Chem. 2000 Aug 18;275(33):25562-71.