Mrv2304 09062320462D          

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M  END
> <DATABASE_ID>
DB18007

> <DATABASE_NAME>
drugbank

> <SMILES>
COC[C@H]1CN(C[C@@H]1C1=CC=C(C=C1N1CCC(CC1)C(O)=O)C(F)(F)F)C(=O)[C@]1(F)CN(C[C@H]1C1=CC=C(OC)C=C1)C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C36H45F4N3O5/c1-47-21-25-18-42(19-30(25)29-12-9-26(36(38,39)40)17-32(29)41-15-13-24(14-16-41)33(44)45)34(46)35(37)22-43(27-5-3-4-6-27)20-31(35)23-7-10-28(48-2)11-8-23/h7-12,17,24-25,27,30-31H,3-6,13-16,18-22H2,1-2H3,(H,44,45)/t25-,30-,31-,35-/m1/s1

> <INCHI_KEY>
MUNWOYRHJPWQNE-GMFUQMJFSA-N

> <FORMULA>
C36H45F4N3O5

> <MOLECULAR_WEIGHT>
675.766

> <EXACT_MASS>
675.329534213

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.9990315715025346

> <JCHEM_AVERAGE_POLARIZABILITY>
69.63215358284737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2-[(3S,4R)-1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl}piperidine-4-carboxylic acid

> <JCHEM_LOGP>
2.333966554986481

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.006276529400435

> <JCHEM_PKA_STRONGEST_BASIC>
8.699078688159473

> <JCHEM_POLAR_SURFACE_AREA>
82.55

> <JCHEM_REFRACTIVITY>
174.2271999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[(3S,4R)-1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl}piperidine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18007

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Dersimelagon

> <SYNONYMS>
1-(2-((3s,4r)-1-((3r,4r)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl)-4-(methoxymethyl)pyrrolidin-3-yl)-5-(trifluoromethyl)phenyl)piperidine-4-carboxylic acid; 4-piperidinecarboxylic acid, 1-(2-((3s,4r)-1-(((3r,4r)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)-3-pyrrolidinyl)carbonyl)-4-(methoxymethyl)-3-pyrrolidinyl)-5- (trifluoromethyl)phenyl)-

$$$$