Details of the Drug

General Information of Drug (ID: DMS5IHX)

Drug Name

(S)-3-(1'-Adamantanecarbonyl)amino-caprolactam

Synonyms

SCHEMBL195373

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): 0

Molecular Weight (mw)

290.4

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C17H26N2O2
IUPAC Name: N-[(3S)-2-oxoazepan-3-yl]adamantane-1-carboxamide
Canonical SMILES: C1CCNC(=O)[C@H](C1)NC(=O)C23CC4CC(C2)CC(C4)C3
InChI: InChI=1S/C17H26N2O2/c20-15-14(3-1-2-4-18-15)19-16(21)17-8-11-5-12(9-17)7-13(6-11)10-17/h11-14H,1-10H2,(H,18,20)(H,19,21)/t11?,12?,13?,14-,17?/m0/s1
InChIKey: FRJOFURBYVCNEN-ZZTKBFGJSA-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	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Highly potent, orally available anti-inflammatory broad-spectrum chemokine inhibitors. J Med Chem. 2009 Jun 11;52(11):3591-5.