Mrv2304 10272319592D          

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M  END
> <DATABASE_ID>
DBSALT003479

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN1CCC(CC1)N1CCN(CC1)C(=O)[C@@H](CC1=CC2=C(NN=C2)C(C)=C1)NC(=O)N1CCC(CC1)C1=CC2=C(NC1=O)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C36H46N8O3.ClH/c1-24-19-25(20-28-23-37-40-33(24)28)21-32(35(46)43-17-15-42(16-18-43)29-9-11-41(2)12-10-29)39-36(47)44-13-7-26(8-14-44)30-22-27-5-3-4-6-31(27)38-34(30)45;/h3-6,19-20,22-23,26,29,32H,7-18,21H2,1-2H3,(H,37,40)(H,38,45)(H,39,47);1H/t32-;/m1./s1

> <INCHI_KEY>
VQDUWCSSPSOSNA-RYWNGCACSA-N

> <FORMULA>
C36H47ClN8O3

> <MOLECULAR_WEIGHT>
675.28

> <EXACT_MASS>
674.3459651

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.02723304824225

> <JCHEM_AVERAGE_POLARIZABILITY>
71.37260040623389

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,2-dihydroquinolin-3-yl)piperidine-1-carboxamide hydrochloride

> <JCHEM_LOGP>
2.1383015653333337

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.437697148580272

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.332544166839702

> <JCHEM_PKA_STRONGEST_BASIC>
8.793584816664028

> <JCHEM_POLAR_SURFACE_AREA>
116.91

> <JCHEM_REFRACTIVITY>
186.52599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003479

> <NAME>
Zavegepant hydrochloride

> <DRUG_DRUGBANK_ID>
DB15688

> <DRUG_NAME>
Zavegepant

> <CAS_NUMBER>
1414976-20-7

> <UNII>
000QCM6HAL

$$$$