Mrv2304 09152322182D          

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M  END
> <DATABASE_ID>
DB18305

> <DATABASE_NAME>
drugbank

> <SMILES>
COCC1=NN(CC2=CC=C(CN3C=CC=CC3=O)C=C2)C=C1C(=O)NCC1=NC=CC(OC)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C26H26FN5O4/c1-35-17-22-20(26(34)29-13-21-25(27)23(36-2)10-11-28-21)16-32(30-22)15-19-8-6-18(7-9-19)14-31-12-4-3-5-24(31)33/h3-12,16H,13-15,17H2,1-2H3,(H,29,34)

> <INCHI_KEY>
KGMPDQIYDKKXRD-UHFFFAOYSA-N

> <FORMULA>
C26H26FN5O4

> <MOLECULAR_WEIGHT>
491.523

> <EXACT_MASS>
491.1968825

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.5670645720761507

> <JCHEM_AVERAGE_POLARIZABILITY>
50.51629402226417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3-fluoro-4-methoxypyridin-2-yl)methyl]-3-(methoxymethyl)-1-({4-[(2-oxo-1,2-dihydropyridin-1-yl)methyl]phenyl}methyl)-1H-pyrazole-4-carboxamide

> <JCHEM_LOGP>
1.7222124973333328

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.914799444524274

> <JCHEM_PKA_STRONGEST_BASIC>
3.3073419353547537

> <JCHEM_POLAR_SURFACE_AREA>
98.58000000000001

> <JCHEM_REFRACTIVITY>
144.70369999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3-fluoro-4-methoxypyridin-2-yl)methyl]-3-(methoxymethyl)-1-({4-[(2-oxopyridin-1-yl)methyl]phenyl}methyl)pyrazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18305

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Sebetralstat

> <SYNONYMS>
1H-Pyrazole-4-carboxamide, N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-methoxymethyl)-1-[[4-[(2-oxo-1(2H)-pyridinyl)methyl]phenyl]methyl]-; N-[(3-fluoro-4-methoxypyridin-2-yl) methyl]-3-(methoxymethyl)-1-({4-[(2-oxo-1,2-dihydropyridin-1-yl) methyl]phenyl}methyl)-1H-pyrazole-4-carboxamide; N-[(3-fluoro-4-methoxypyridin-2-yl)methyl]-3-(methoxymethyl)-1-({4-[(2-oxopyridin-1(2H)-yl)methyl]phenyl}methyl)-1H-pyrazol-4-carboxamide

$$$$