Details of the Drug

General Information of Drug (ID: DM1AEVT)

Drug Name

CS-003

Indication

Disease Entry	ICD 11	Status	REF
Chronic obstructive pulmonary disease	CA22	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

710.1

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

8

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

8

Chemical Identifiers

Formula: C34H39Cl3N2O6S
IUPAC Name: [(2R)-2-(3,4-dichlorophenyl)-2-[2-[(2S)-2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl]ethyl]morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)N2CCO[C@](C2)(CCN3CCC4(CC3)C5=CC=CC=C5C[S@@]4=O)C6=CC(=C(C=C6)Cl)Cl.Cl
InChI: InChI=1S/C34H38Cl2N2O6S.ClH/c1-41-29-18-24(19-30(42-2)31(29)43-3)32(39)38-16-17-44-33(22-38,25-8-9-27(35)28(36)20-25)10-13-37-14-11-34(12-15-37)26-7-5-4-6-23(26)21-45(34)40;/h4-9,18-20H,10-17,21-22H2,1-3H3;1H/t33-,45-;/m0./s1
InChIKey: IHDDYKNRVLPVEV-FFKPOUSOSA-N

Cross-matching ID

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	Antagonist	[1]
Substance-K receptor (TACR2)	TTYO0A3	NK2R_HUMAN	Antagonist	[1]
Substance-P receptor (TACR1)	TTZPO1L	NK1R_HUMAN	Antagonist	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Chronic obstructive pulmonary disease

ICD Disease Classification

CA22

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Substance-P receptor (TACR1)	DTT	TACR1	7.40E-01	0.02	0.07
Substance-P receptor (TACR1)	DTT	TACR1	8.57E-01	-0.02	-0.18
Neuromedin-K receptor (TACR3)	DTT	TACR3	3.59E-01	0.04	0.12
Neuromedin-K receptor (TACR3)	DTT	TACR3	5.19E-01	-4.10E-03	-0.03

Molecular Expression Atlas (MEA)

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References

1	Emerging drugs for the treatment of chronic obstructive pulmonary disease. Expert Opin Emerg Drugs. 2006 May;11(2):275-91.