Details of the Drug

General Information of Drug (ID: DMWL4MI)

Drug Name

SSR-69071

Synonyms

SSR 69071; 344930-95-6; SSR69071; DSSTox_RID_82301; DSSTox_CID_27368; DSSTox_GSID_47368; MLS006010264; SCHEMBL4295477; CHEMBL1354892; DTXSID1047368; CTK8E8740; CHEBI:93283; MolPort-023-276-460; HMS3269M07; ZINC1490807; Tox21_300247; AKOS024457139; NCGC00254231-01; NCGC00167751-02; NCGC00167751-01; NCGC00167751-03; SMR001822512; RT-015782; LS-191133; FT-0724044; CAS-344930-95-6; J-019626; BRD-K72895815-001-01-4

Indication

Disease Entry	ICD 11	Status	REF
Chronic obstructive pulmonary disease	CA22	Terminated	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

556.6

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C27H32N4O7S
IUPAC Name: 6-methoxy-1,1-dioxo-2-[[4-oxo-9-(2-piperidin-1-ylethoxy)pyrido[1,2-a]pyrimidin-2-yl]oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one
Canonical SMILES: CC(C)C1=C2C(=CC(=C1)OC)S(=O)(=O)N(C2=O)COC3=CC(=O)N4C=CC=C(C4=N3)OCCN5CCCCC5
InChI: InChI=1S/C27H32N4O7S/c1-18(2)20-14-19(36-3)15-22-25(20)27(33)31(39(22,34)35)17-38-23-16-24(32)30-11-7-8-21(26(30)28-23)37-13-12-29-9-5-4-6-10-29/h7-8,11,14-16,18H,4-6,9-10,12-13,17H2,1-3H3
InChIKey: DRZXDZYWZSKFDL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9872438
ChEBI ID: CHEMBL93283
CAS Number: 344930-95-6
TTD ID: D0B3MV

Drug-Molecule Activity Atlas (DMA)^NEW

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Drug Pharmacogenomic Perturbation (DPP)^NEW

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Drug ADMET Endpoint Profile (DAE)^NEW

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Pancreatic elastase 1 (CELA1)	TT3NKIB	CELA1_HUMAN	Inhibitor	[2]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Type II iodothyronine deiodinase (DIO2)	OTGPNSLH	IOD2_HUMAN	Gene/Protein Processing	[3]

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

Lung tissue

The Studied Disease

Chronic obstructive pulmonary disease [ICD-11:CA23]

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Pancreatic elastase 1 (CELA1)	DTT	CELA1	8.56E-02	0.06	0.25
Pancreatic elastase 1 (CELA1)	DTT	CELA1	3.82E-02	0.19	0.7

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800014569)
2	Pivotal role for alpha1-antichymotrypsin in skin repair. J Biol Chem. 2011 Aug 19;286(33):28889-901.
3	Screening the ToxCast Phase 1, Phase 2, and e1k Chemical Libraries for Inhibitors of Iodothyronine Deiodinases. Toxicol Sci. 2019 Apr 1;168(2):430-442. doi: 10.1093/toxsci/kfy302.