Mrv1909 05212014182D          

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M  END
> <DATABASE_ID>
DB15688

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)/t32-/m1/s1

> <INCHI_KEY>
JJVAPHYEOZSKJZ-JGCGQSQUSA-N

> <FORMULA>
C36H46N8O3

> <MOLECULAR_WEIGHT>
638.817

> <EXACT_MASS>
638.369287373

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.2751155617016607

> <JCHEM_AVERAGE_POLARIZABILITY>
71.31723208209868

> <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

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.1383015653333337

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.658134778837482

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.376538995321646

> <JCHEM_PKA_STRONGEST_BASIC>
8.810192006712974

> <JCHEM_POLAR_SURFACE_AREA>
116.91

> <JCHEM_REFRACTIVITY>
186.52599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.96e-02 g/l

> <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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15688

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Zavegepant

> <SYNONYMS>
1-piperidinecarboxamide, 4-(1,2-dihydro-2-oxo-3-quinolinyl)-n-((1r)-1-((7-methyl-1h-indazol-5-yl)methyl)-2-(4-(1-methyl-4-piperidinyl)-1-piperazinyl)-2-oxoethyl)-; Vazegepant; Zavegepant

> <PRODUCTS>
Zavzpret

> <INTERNATIONAL_BRANDS>
Zavzpret

> <SALTS>
Zavegepant hydrochloride

$$$$