Details of the Drug

General Information of Drug (ID: DMI39YX)

Drug Name

AMG-628

Synonyms

AMG-628; UNII-G8JW58493W; G8JW58493W; N-{4-[(6-{4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl}pyrimidin-4-yl)oxy]-1,3-benzothiazol-2-yl}acetamide; 862269-93-0; AMG 628; AMG628; AMG-628, (R)-; SCHEMBL3841997; GTPL4130; CHEMBL226574; BDBM20581; QUHZTEMPQQZPNB-MRXNPFEDSA-N; MolPort-029-996-161; KS-00003MQ7; Piperazinylpyrimidine analogue, 16p; ZINC14974185; AKOS022193590; MB-0047; Acetamide, N-(4-((6-(4-((1R)-1-(4-fluorophenyl)ethyl)-1-piperazinyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)-; UNII-28J966TN3X component QUHZTEMPQQZPNB-M

Indication

Disease Entry	ICD 11	Status	REF
Pain	MG30-MG3Z	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

492.6

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C25H25FN6O2S
IUPAC Name: N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
Canonical SMILES: C[C@H](C1=CC=C(C=C1)F)N2CCN(CC2)C3=CC(=NC=N3)OC4=C5C(=CC=C4)SC(=N5)NC(=O)C
InChI: InChI=1S/C25H25FN6O2S/c1-16(18-6-8-19(26)9-7-18)31-10-12-32(13-11-31)22-14-23(28-15-27-22)34-20-4-3-5-21-24(20)30-25(35-21)29-17(2)33/h3-9,14-16H,10-13H2,1-2H3,(H,29,30,33)/t16-/m1/s1
InChIKey: QUHZTEMPQQZPNB-MRXNPFEDSA-N

Cross-matching ID

PubChem CID: 11352366
CAS Number: 862269-93-0
TTD ID: D0W8UW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Transient receptor potential cation channel V1 (TRPV1)	TTMI6F5	TRPV1_HUMAN	Inhibitor	[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: 4130).
2	Novel vanilloid receptor-1 antagonists: 3. The identification of a second-generation clinical candidate with improved physicochemical and pharmacok... J Med Chem. 2007 Jul 26;50(15):3528-39.