Details of the Drug

General Information of Drug (ID: DMLPB0X)

Drug Name

SB-436811

Synonyms

SB-436811; CHEMBL366221; 346729-66-6; Benzamide,3,4-dichloro-N-[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-pyrrolidinyl]-; SCHEMBL6949936; GTPL2164; ZINC3964101; BDBM50240963; KB-74923; 3,4-Dichloro-N-{(S)-1-[4-(3-dimethylamino-propoxy)-benzyl]-pyrrolidin-3-yl}-benzamide; (S)-3,4-dichloro-N-(1-(4-(3-(dimethylamino)propoxy)benzyl)pyrrolidin-3-yl)benzamide; (S)-N-(1-(4-(3-(dimethylamino)propoxy)benzyl)pyrrolidin-3-yl)-3,4-dichlorobenzamide

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

450.4

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C23H29Cl2N3O2
IUPAC Name: 3,4-dichloro-N-[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]benzamide
Canonical SMILES: CN(C)CCCOC1=CC=C(C=C1)CN2CC[C@@H](C2)NC(=O)C3=CC(=C(C=C3)Cl)Cl
InChI: InChI=1S/C23H29Cl2N3O2/c1-27(2)11-3-13-30-20-7-4-17(5-8-20)15-28-12-10-19(16-28)26-23(29)18-6-9-21(24)22(25)14-18/h4-9,14,19H,3,10-13,15-16H2,1-2H3,(H,26,29)/t19-/m0/s1
InChIKey: AMSSIFVGNFEEFU-IBGZPJMESA-N

Cross-matching ID

PubChem CID: 9846574
TTD ID: D0PQ8T

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Urotensin II receptor (UTS2R)	TTW5UDX	UR2R_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

ICD Disease Classification

12 Disease of the respiratory system

Disease Class

ICD-11: CA23 Asthma

The Studied Tissue

Nasal and bronchial airway

The Studied Disease

Asthma [ICD-11:CA23]

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Urotensin II receptor (UTS2R)	DTT	UTS2R	2.85E-02	-0.25	-0.57

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression 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: 2164).
2	Urotensin-II receptor modulators as potential drugs. J Med Chem. 2010 Apr 8;53(7):2695-708.