Details of the Drug

General Information of Drug (ID: DMZLGQV)

Drug Name

AZD2624

Synonyms

Pavinetant; AZD-2624; MLE4901; 941690-55-7; UNII-3U471ZVC5K; 3U471ZVC5K; AZ124752520; pavinetantum; Pavinetant [USAN]; SCHEMBL3587478; GTPL5775; CHEMBL3545233; CHEBI:140478; QYTBBBAHNIWFOD-NRFANRHFSA-N; BDBM50180193; AKOS032946112; DB11692; CS-7979; 4-Quinolinecarboxamide, 3-((methylsulfonyl)amino)-2-phenyl-N-((1S)-1-phenylpropyl)-; HY-14432; KB-74807; 3-methanesulfonamido-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide; 3-[(methanesulfonyl)amino]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide

Indication

Disease Entry	ICD 11	Status	REF
		Phase 2	[1]
Multiple sclerosis	8A40	Phase 2	[2]
Schizophrenia	6A20	Discontinued in Phase 2	[3], [4]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

459.6

Topological Polar Surface Area (xlogp)

5.1

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C26H25N3O3S
IUPAC Name: 3-(methanesulfonamido)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
Canonical SMILES: CC[C@@H](C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)NS(=O)(=O)C
InChI: InChI=1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/t21-/m0/s1
InChIKey: QYTBBBAHNIWFOD-NRFANRHFSA-N

Cross-matching ID

PubChem CID: 23649245
ChEBI ID: CHEBI:140478
CAS Number: 941690-55-7
DrugBank ID: DB11692
TTD ID: D02IWC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neuromedin-K receptor (TACR3)	TTBPGLU	NK3R_HUMAN	Modulator	[5]

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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

ICD Disease Classification

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Neuromedin-K receptor (TACR3)	DTT	TACR3	2.82E-02	0.09	0.41
Neuromedin-K receptor (TACR3)	DTT	TACR3	6.76E-01	-0.01	-0.04

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClinicalTrials.gov (NCT00686998) A Phase IIa, Double-blind, Double-Dummy, Placebo-controlled, Randomized, Parallel-Group Study to Assess the Efficacy, Safety, Tolerability, and Pharmacokinetics of AZD2624 in Adult Schizophrenia Patients in AstraZeneca.
2	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800038259)
3	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: 5775).
4	ClinicalTrials.gov (NCT00686998) Phase IIA Study in Patients With Schizophrenia. U.S. National Institutes of Health.
5	The selective neurokinin 3 antagonist AZD2624 does not improve symptoms or cognition in schizophrenia: a proof-of-principle study.J Clin Psychopharmacol.2014 Apr;34(2):199-204.
6	Implication of nigral tachykinin NK3 receptors in the maintenance of hypertension in spontaneously hypertensive rats: a pharmacologic and autoradiographic study. Br J Pharmacol. 2003 Feb;138(4):554-63.
7	Pharmacological characterization of senktide-induced tail whips. Neuropharmacology. 2010 Jan;58(1):259-67.
8	Pharmacokinetics and central nervous system effects of the novel dual NK1 /NK3 receptor antagonist GSK1144814 in alcohol-intoxicated volunteers.Br J Clin Pharmacol.2013 May;75(5):1328-39.
9	Emerging drugs for the treatment of chronic obstructive pulmonary disease. Expert Opin Emerg Drugs. 2006 May;11(2):275-91.
10	Biochemical and pharmacological activities of SSR 146977, a new potent nonpeptide tachykinin NK3 receptor antagonist. Can J Physiol Pharmacol. 2002 May;80(5):482-8.
11	Evidence for mediation of nociception by injection of the NK-3 receptor agonist, senktide, into the dorsal periaqueductal gray of rats. Psychopharmacology (Berl). 2009 May;204(1):13-24.
12	Molecular and pharmacological characterization of the murine tachykinin NK(3) receptor. Eur J Pharmacol. 2001 Feb 16;413(2-3):143-50.
13	SCH 206272: a potent, orally active tachykinin NK(1), NK(2), and NK(3) receptor antagonist. Eur J Pharmacol. 2002 Aug 23;450(2):191-202.
14	The unpredicted high affinities of a large number of naturally occurring tachykinins for chimeric NK1/NK3 receptors suggest a role for an inhibitory domain in determining receptor specificity. J BiolChem. 1996 Aug 23;271(34):20250-7.