Mrv1652310211601582D          

 32 37  0  0  0  0            999 V2000
    0.6923   -2.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131   -2.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279   -1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131   -0.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2149    2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6998    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2149    0.9826    0.0000 O   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
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
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  7 13  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12742

> <DATABASE_NAME>
drugbank

> <SMILES>
S=C(NCC1=CC=C2OCOC2=C1)N1CCN(CC1)C1=NC=NC2=C1OC1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21N5O3S/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21/h1-6,11,13H,7-10,12,14H2,(H,24,32)

> <INCHI_KEY>
FOFDIMHVKGYHRU-UHFFFAOYSA-N

> <FORMULA>
C23H21N5O3S

> <MOLECULAR_WEIGHT>
447.51

> <EXACT_MASS>
447.13651073

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
47.821058015233945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}piperazine-1-carbothioamide

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.5178090693333344

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.11096602150836

> <JCHEM_PKA_STRONGEST_BASIC>
1.3738283872553174

> <JCHEM_POLAR_SURFACE_AREA>
75.89000000000001

> <JCHEM_REFRACTIVITY>
124.5263

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2H-1,3-benzodioxol-5-ylmethyl)-4-{8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}piperazine-1-carbothioamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12742

> <SECONDARY_ACCESSION_NUMBERS>
DB05216

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Amuvatinib

> <SYNONYMS>
1-Piperazinecarbothioamide, N-(1,3-benzodioxol-5-ylmethyl)-4-benzofuro(3,2-d)pyrimidin-4-yl-; 4-[1]Benzofuro[3,2-D]Pyrimidin-4-Yl-N-(1,3-Benzodioxol-5-Ylmethyl)Piperazine-1-Carbothioamide; Amuvatinib; N-(1,3-Benzodioxol-5-ylmethyl)-4-(benzofuro(3,2-d)pyrimidin-4-yl)piperazine-1- carbothioamide

> <SALTS>
Amuvatinib hydrochloride

$$$$