Baxdrostat (CIN-107) CAS#: 1428652-17-8; 凯望编码 (ChemWhat Code): 1417563

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名Baxdrostat (CIN-107)
IUPAC NameN-[(8R)-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
分子结构Structure of Baxdrostat (CIN-107) CAS 1428652-17-8
CAS编号 1428652-17-8
别名Baxdrostat
Baxdrostat [INN]
NF3P9Z8J5Y
1428652-17-8
UNII-NF3P9Z8J5Y
(+)-(R)-N-(4-(1-Methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl)propionamide
N-((8R)-5,6,7,8-Tetrahydro-4-(1,2,3,4-tetrahydro-1-methyl-2-oxo-6-quinolinyl)-8-isoquinolinyl)propanamide
Propanamide, N-((8R)-5,6,7,8-tetrahydro-4-(1,2,3,4-tetrahydro-1-methyl-2-oxo-6-quinolinyl)-8-isoquinolinyl)-
CIN107
CHEMBL4113975
SCHEMBL14799753
GTPL12362
CIN-107
BDBM233806
GLXC-26998
MS-25786
HY-132809
RO6836191
CS-0204056
G18370
US9353081, 3-1
N-[(8R)-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
分子式 C22H25N3O2
分子量363.5
InChIInChI=1S/C22H25N3O2/c1-3-21(26)24-19-6-4-5-16-17(12-23-13-18(16)19)14-7-9-20-15(11-14)8-10-22(27)25(20)2/h7,9,11-13,19H,3-6,8,10H2,1-2H3,(H,24,26)/t19-/m1/s1
InChI KeyVDEUDSRUMNAXJG-LJQANCHMSA-N
Isomeric SMILESCCC(=O)N[C@@H]1CCCC2=C1C=NC=C2C3=CC4=C(C=C3)N(C(=O)CC4)C
Patent Information
Patent IDTitlePublication Date
US2013/79365NEW BICYCLIC DIHYDROQUINOLINE-2-ONE DERIVATIVES2013
WO2013/41591NEW BICYCLIC DIHYDROQUINOLINE-2-ONE DERIVATIVES2013

Physical Data

AppearanceSolid

Spectra

No data available

Route of Synthesis (ROS)

Route of Synthesis (ROS) of Baxdrostat (CIN-107) CAS 1428652-17-8
Route of Synthesis (ROS) of Baxdrostat (CIN-107) CAS 1428652-17-8
ConditionsYield
With Chiralpak AD In n-heptane; isopropyl alcohol Resolution of racemate;

Experimental Procedure
2; 3 (-)-(R or S)-N-(4-(1-Methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl)propionamide and (+)-(S or R)-N-(4-(1-Methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl)propionamide
(-)-(R or S)-N-(4-(1-Methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl)propionamide and (+)-(S or R)-N-(4-(1-Methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl)propionamide[0447][0448]The title compounds were prepared by chiral separation of (rac)-N-(4-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl)propionamide (example 1) on a Chiralpak AD (40% 2-propanol in n-heptane) to give after precipitation from CH2Cl2 with n-pentane 28% of (-)-(R or S)-N-(4-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl)propionamide (example 2) as off-white powder, MS: 364.2 (M+H+) and 26% of (+)-(S or R)-N-(4-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl)propionamide (example 3) as off-white powder. MS: 364.2 (M+H+).		A 28%
B 26%

Safety and Hazards

Pictogram(s)exclamation-markhealth-hazard
SignalWarning
GHS Hazard StatementsH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H361d (100%): Suspected of damaging the unborn child [Warning Reproductive toxicity]
H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement CodesP203, P260, P264, P270, P280, P301+P317, P318, P319, P330, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

HS Code
StorageUnder room temperature away from light
Shelf Life2 years
Market Price
Druglikeness
Lipinski rules component
分子量363.459
logP2.309
HBA5
HBD1
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)62.3
Rotatable Bond (RotB)4
Matching Veber Rules2
Use Pattern
Baxdrostat (CIN-107) is an aldosterone synthase inhibitor (ASI) intended for antihypertensive treatment in refractory hypertension. It directly inhibits the synthesis of aldosterone, contributing to its blood pressure-lowering effects.

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