Mrv2304 09132320002D          

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M  END
> <DATABASE_ID>
DB18203

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCN1C=C(C=N1)N1C(Cl)=C(SC2=CC=CC(C(O)=O)=C2F)C2=CC=C(Cl)C(F)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H15Cl2F2N3O2S/c1-2-8-27-10-11(9-26-27)28-18-13(6-7-14(22)17(18)25)19(20(28)23)31-15-5-3-4-12(16(15)24)21(29)30/h3-7,9-10H,2,8H2,1H3,(H,29,30)

> <INCHI_KEY>
NMDFAQXLJQRHMS-UHFFFAOYSA-N

> <FORMULA>
C21H15Cl2F2N3O2S

> <MOLECULAR_WEIGHT>
482.33

> <EXACT_MASS>
481.0230096

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9528879793951437

> <JCHEM_AVERAGE_POLARIZABILITY>
45.9131042873603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[2,6-dichloro-7-fluoro-1-(1-propyl-1H-pyrazol-4-yl)-1H-indol-3-yl]sulfanyl}-2-fluorobenzoic acid

> <JCHEM_LOGP>
6.205723012104212

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1840660145004316

> <JCHEM_PKA_STRONGEST_BASIC>
1.3122801792646759

> <JCHEM_POLAR_SURFACE_AREA>
60.050000000000004

> <JCHEM_REFRACTIVITY>
140.29789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[2,6-dichloro-7-fluoro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanyl}-2-fluorobenzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18203

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Cudetaxestat

> <SYNONYMS>
3-((2,6-dichloro-7-fluoro-1-(1-propyl-1h-pyrazol-4-yl)-1h-indol-3-yl)thio)-2-fluorobenzoic acid; Benzoic acid, 3-((2,6-dichloro-7-fluoro-1-(1-propyl-1h-pyrazol-4-yl)-1h-indol-3-yl)thio)-2-fluoro-; BLD-0409; Cudetaxestat

> <SALTS>
Cudetaxestat sodium

$$$$