Details of the Drug

General Information of Drug (ID: DM73UTG)

Drug Name

PRALNACASAN

Synonyms

Pralnacasan; VX-740; UNII-N986NI319S; 192755-52-5; N986NI319S; HMR3480/VX-740; Pralnacasan [USAN:INN]; HMR 3480; VX 470; Pralnacasan (USAN/INN); AC1L4A1A; SCHEMBL142187; GTPL6467; CHEMBL437526; DTXSID60172873; HMR3480; HMR-3480; BDBM50189360; AKOS030230853; DB04875; D08978; (4S,7S)-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

Indication

Disease Entry	ICD 11	Status	REF
Rheumatoid arthritis	FA20	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

523.5

Logarithm of the Partition Coefficient (xlogp)

0.9

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Absorption: The drug is orally available []

Chemical Identifiers

Formula: C26H29N5O7
IUPAC Name: (4S,7S)-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
Canonical SMILES: CCO[C@H]1[C@H](CC(=O)O1)NC(=O)[C@@H]2CCCN3N2C(=O)[C@H](CCC3=O)NC(=O)C4=NC=CC5=CC=CC=C54
InChI: InChI=1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)/t17-,18-,19-,26+/m0/s1
InChIKey: CXAGHAZMQSCAKJ-WAHHBDPQSA-N

Cross-matching ID

PubChem CID: 153270
CAS Number: 192755-52-5
DrugBank ID: DB04875
TTD ID: D0U6WQ

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Caspase-1 (CASP1)	TTCQIBE	CASP1_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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. (Ligand id: 6467).
2	Pralnacasan, an inhibitor of interleukin-1beta converting enzyme, reduces joint damage in two murine models of osteoarthritis. Osteoarthritis Cartilage. 2003 Oct;11(10):738-46.