Details of the Drug

General Information of Drug (ID: DMRDM9S)

Drug Name

SCH-602539

Synonyms

SCH-602539; UNII-7467O90MW3; CHEMBL1270738; 7467O90MW3; SCH602539; 618385-42-5; SCHEMBL8058894; BDBM50329618; Carbamic acid, N-((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((1E)-2-(2,3'-bipyridin)-6'-ylethenyl)dodecahydro-1-methyl-3-oxonaphtho(2,3-C)furan-6-yl)-, ethyl ester; Ethyl ((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((E)-2-(2,3'-bipyridin-6'-yl)vinyl)-1-methyl-3-oxododecahydronaphtho(2,3-C)furan-6-yl}carbamate; Carbamic acid, ((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((1E)-2-(2,3'-bipyridin)-6'-ylethenyl)dodecahydro-1-methyl-3-oxonaphtho(2,3-C)fura

Indication

Disease Entry	ICD 11	Status	REF
Arteriosclerosis	BD40	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

475.6

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C28H33N3O4
IUPAC Name: ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-ylpyridin-2-yl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
Canonical SMILES: CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2/C=C/C4=NC=C(C=C4)C5=CC=CC=N5)[C@H](OC3=O)C
InChI: InChI=1S/C28H33N3O4/c1-3-34-28(33)31-21-10-11-22-19(14-21)15-24-26(17(2)35-27(24)32)23(22)12-9-20-8-7-18(16-30-20)25-6-4-5-13-29-25/h4-9,12-13,16-17,19,21-24,26H,3,10-11,14-15H2,1-2H3,(H,31,33)/b12-9+/t17-,19+,21-,22-,23+,24-,26+/m1/s1
InChIKey: IHWKYASJAJITBL-MSGZWQTISA-N

Cross-matching ID

PubChem CID: 16214871
CAS Number: 618385-42-5
TTD ID: D0BV3B

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Proteinase activated receptor 1 (F2R)	TTL935N	PAR1_HUMAN	Antagonist	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Arteriosclerosis

ICD Disease Classification

BD40

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Proteinase activated receptor 1 (F2R)	DTT	F2R	4.89E-02	-0.32	-0.77

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. (Target id: 347).