Mrv1909 12082018562D          

 41 45  0  0  0  0            999 V2000
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   -2.6349   -1.6886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7418   -0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272   -0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272    0.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8679   -0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6884   -0.8017    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2034   -0.1343    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528   -1.5554    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305   -0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305    0.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160    0.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015    0.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -1.5216    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160    1.7782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4015    2.1907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127    1.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272    2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4397    2.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522    2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305    2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449    1.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2594    2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2594    3.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305    3.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739    1.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884    1.3657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149   -2.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303   -1.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -2.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -3.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   -3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864   -2.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673   -2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -2.6633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
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  9 10  1  0  0  0  0
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  1 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15982

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC1=CC(=CC=C1)N1N=C(C=C1C(=O)NC1=CC(=CC=C1F)[C@H](NCC1CC1)C1=CC=CC(=C1)C#N)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C30H26F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41)/t28-/m1/s1

> <INCHI_KEY>
UXNXMBYCBRBRFD-MUUNZHRXSA-N

> <FORMULA>
C30H26F4N6O

> <MOLECULAR_WEIGHT>
562.573

> <EXACT_MASS>
562.210422133

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.025766234770995

> <JCHEM_AVERAGE_POLARIZABILITY>
55.91660803892425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[3-(aminomethyl)phenyl]-N-{5-[(R)-(3-cyanophenyl)[(cyclopropylmethyl)amino]methyl]-2-fluorophenyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
5.5823819100000005

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.354253995682981

> <JCHEM_PKA_STRONGEST_BASIC>
9.293373754330181

> <JCHEM_POLAR_SURFACE_AREA>
108.76

> <JCHEM_REFRACTIVITY>
149.3166

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3-(aminomethyl)phenyl]-N-{5-[(R)-(3-cyanophenyl)[(cyclopropylmethyl)amino]methyl]-2-fluorophenyl}-5-(trifluoromethyl)pyrazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15982

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Berotralstat

> <SYNONYMS>
(+)-1-(3-(aminomethyl) phenyl)-N-(5-((3-cyanophenyl)(cyclopropylmethylamino)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide dihydrochloride; (R)-1-(3-(aminomethyl) phenyl)-N-(5-((3- cyanophenyl)(cyclopropylmethylamino)methyl)-2-fluorophenyl)-3- (trifluoromethyl)-1H-pyrazole-5-carboxamide dihydrochloride; 2-[3-(aminomethyl)phenyl]-N-[5-[(R)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide; BCX7353; Berotralstat

> <PRODUCTS>
Orladeyo

> <INTERNATIONAL_BRANDS>
Orladeyo

> <SALTS>
Berotralstat hydrochloride

$$$$