Details of the Drug

General Information of Drug (ID: DMSMLRB)

Drug Name

Teijin-lead_cmp_5

Synonyms

CHEMBL337246; Teijin-lead_cmp_5; GTPL785; SCHEMBL9912177; BDBM50133112; (R)-N-(2-(1-(2,4-dimethylbenzyl)pyrrolidin-3-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide; N-{[(R)-1-(2,4-Dimethyl-benzyl)-pyrrolidin-3-ylcarbamoyl]-methyl}-3-trifluoromethyl-benzamide

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)

433.5

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C23H26F3N3O2
IUPAC Name: N-[2-[[(3R)-1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
Canonical SMILES: CC1=CC(=C(C=C1)CN2CC[C@H](C2)NC(=O)CNC(=O)C3=CC(=CC=C3)C(F)(F)F)C
InChI: InChI=1S/C23H26F3N3O2/c1-15-6-7-18(16(2)10-15)13-29-9-8-20(14-29)28-21(30)12-27-22(31)17-4-3-5-19(11-17)23(24,25)26/h3-7,10-11,20H,8-9,12-14H2,1-2H3,(H,27,31)(H,28,30)/t20-/m1/s1
InChIKey: MRRGKBBDXLJMCV-HXUWFJFHSA-N

Cross-matching ID

PubChem CID: 44353447
TTD ID: D0RM7J

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)

MIA Detail

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: 785).
2	CCR2: characterization of the antagonist binding site from a combined receptor modeling/mutagenesis approach. J Med Chem. 2003 Sep 11;46(19):4070-86.