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]
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
PubChem CID
9831640
TTD ID
D03ZKE

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

References

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