Mrv1909 07152216172D          

 26 29  0  0  1  0            999 V2000
   -2.1420    2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    2.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156    1.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257    0.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420    1.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    0.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    1.2851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4276    0.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    0.0478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421   -0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421   -1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -1.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596   -2.4988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490   -2.1919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -1.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915   -2.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -2.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861   -1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -0.8742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122    0.0765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4153   -0.1369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    0.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954   -0.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    2.5225    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  1  6  1  0  0  0  0
  6  5  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 16 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 19  1  0  0  0  0
 11 23  2  0  0  0  0
  8 24  1  1  0  0  0
 21 25  1  6  0  0  0
  1 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16826

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1CNC(=O)C2=C3N=C(N[C@H](C)C4=CC(F)=CC=C4O1)C=CN3N=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1

> <INCHI_KEY>
FIKPXCOQUIZNHB-WDEREUQCSA-N

> <FORMULA>
C18H18FN5O2

> <MOLECULAR_WEIGHT>
355.373

> <EXACT_MASS>
355.144453003

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4626524999191946e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
34.84564942555029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentaazatetracyclo[13.5.2.0^{4,9}.0^{18,22}]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.165653532333333

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.731509367762666

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.733318265757829

> <JCHEM_PKA_STRONGEST_BASIC>
0.5883276488181914

> <JCHEM_POLAR_SURFACE_AREA>
80.55000000000001

> <JCHEM_REFRACTIVITY>
106.41680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[6-(1-cyclopropylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]difluoromethyl}-6-fluoro-2-methylindazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16826

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Repotrectinib

> <SYNONYMS>
(3R,6S,)-45-FLUORO-3,6-DIMETHYL-5-OXA-2,8-DIAZA-1(5,3)-PYRAZOLO(1,5-A)PYRIMIDINA-4(1,2)-BENZENANONAPHAN-9-ONE; (7S,13R)-11-Fluoro-7,13-Dimethyl-6,7,13,14-Tetrahydro-1,15-Ethenopyrazolo[4,3-F][1,4,8,10]Benzoxatriazacyclotridecin-4(5H)-One; 1,15-ETHENO-1H-PYRAZOLO(4,3-F)(1,4,8,10)BENZOXATRIAZACYCLOTRIDECIN-4(5H)-ONE, 11-FLUORO-6,7,13,14-TETRAHYDRO-7,13-DIMETHYL-, (7S,13R)-; Repotrectinib

> <PRODUCTS>
Augtyro

$$$$