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: CHEBI:93283
CAS Number: 344930-95-6
TTD ID: D0B3MV

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
Thyroxine 5-deiodinase (DIO3)	OTNTITOT	IOD3_HUMAN	Gene/Protein Processing	[3]
Type II iodothyronine deiodinase (DIO2)	OTGPNSLH	IOD2_HUMAN	Gene/Protein Processing	[3]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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

Jump to Detail Molecular Expression Atlas of This Drug

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.