Mrv2304 09132318032D          

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M  END
> <DATABASE_ID>
DB18176

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@@H](C(=O)N1CC2=C(C1)CN(C2)S(=O)(=O)C1=CN=C2OCCOC2=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N3O6S/c26-14-19(15-4-2-1-3-5-15)22(27)24-10-16-12-25(13-17(16)11-24)32(28,29)18-8-20-21(23-9-18)31-7-6-30-20/h1-5,8-9,19,26H,6-7,10-14H2/t19-/m1/s1

> <INCHI_KEY>
KZFFYEPYCVDOGE-LJQANCHMSA-N

> <FORMULA>
C22H23N3O6S

> <MOLECULAR_WEIGHT>
457.5

> <EXACT_MASS>
457.130756647

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0052860640086252

> <JCHEM_AVERAGE_POLARIZABILITY>
46.60577517677016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(5-{2H,3H-[1,4]dioxino[2,3-b]pyridine-7-sulfonyl}-1H,2H,3H,4H,5H,6H-pyrrolo[3,4-c]pyrrol-2-yl)-3-hydroxy-2-phenylpropan-1-one

> <JCHEM_LOGP>
-0.25180981266666574

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.183145721876544

> <JCHEM_PKA_STRONGEST_BASIC>
3.6000004870455973

> <JCHEM_POLAR_SURFACE_AREA>
109.27000000000001

> <JCHEM_REFRACTIVITY>
116.39410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(5-{2H,3H-[1,4]dioxino[2,3-b]pyridine-7-sulfonyl}-1H,3H,4H,6H-pyrrolo[3,4-c]pyrrol-2-yl)-3-hydroxy-2-phenylpropan-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18176

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Etavopivat

> <SYNONYMS>
1-propanone, 1-(5-((2,3-dihydro-1,4-dioxino(2,3-b)pyridin-7-yl)sulfonyl)-3,4,5,6-tetrahydropyrrolo(3,4-c)pyrrol-2(1h)-yl)-3-hydroxy-2-phenyl-, (2s)-

$$$$