General Information of the Compound
Compound ID
CP0174148
Compound Name
(1S,10S)-9-[(Isoquinoline-1-carbonyl)-amino]-6,10-dioxo-octahydro-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid ((S)-2-ethoxy-5-oxo-tetrahydro-furan-3-yl)-amide
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Synonyms
(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
192755-52-5
AC1L4A1A
AKOS030230853
BDBM50189360
CHEMBL437526
D08978
DB04875
DTXSID60172873
GTPL6467
HMR 3480
HMR-3480
HMR3480
HMR3480/VX-740
N986NI319S
PRALNACASAN
Pralnacasan
Pralnacasan (USAN/INN)
Pralnacasan [USAN:INN]
SCHEMBL142187
UNII-N986NI319S
VX 470
VX-740
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Structure
Formula
C26H29N5O7
Molecular Weight
523.546
Canonical SMILES
CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)c1nccc2ccccc12
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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
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InChIKey
CXAGHAZMQSCAKJ-WAHHBDPQSA-N
CAS
192755-52-5
Physicochemical Property
logP
0.6559
Rotatable Bonds
6
Heavy Atom Count
38
Polar Areas
147.24
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
38

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 153270
SID: 14787364
ChEMBL ID
CHEMBL437526
DrugBank ID
DB04875
Clinical Information about the Compound
Drug 1 ( PRALNACASAN )
Drug Name PRALNACASAN
Indication
Rheumatoid arthritis
Phase 2
Target(s)
Caspase-1 (CASP1)
 Target Info 
Modulator