Mrv1909 05201915322D          

 33 38  0  0  0  0            999 V2000
    6.9947   -3.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2604   -2.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5675   -3.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   -2.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7919   -1.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -1.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2191   -1.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577   -1.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648   -1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305   -1.6106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -0.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549   -0.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794    0.7897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    2.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    2.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980    2.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171    2.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967    0.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118    0.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296    1.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322    1.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9349    2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375    3.4189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    3.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    4.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065    0.8613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   -0.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 16 30  1  0  0  0  0
 30 31  2  0  0  0  0
 13 31  1  0  0  0  0
 11 32  1  0  0  0  0
 32 33  2  0  0  0  0
  8 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15442

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC1)C1=CN=C(NC2=NC3=C(C=C4N3C3(CCCCC3)CNC4=O)C=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N8O/c1-30-9-11-31(12-10-30)18-5-6-20(25-15-18)28-23-26-14-17-13-19-22(33)27-16-24(7-3-2-4-8-24)32(19)21(17)29-23/h5-6,13-15H,2-4,7-12,16H2,1H3,(H,27,33)(H,25,26,28,29)

> <INCHI_KEY>
PDGKHKMBHVFCMG-UHFFFAOYSA-N

> <FORMULA>
C24H30N8O

> <MOLECULAR_WEIGHT>
446.559

> <EXACT_MASS>
446.254257618

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
50.52166041799177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12'-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-2',5',11',13'-tetraazaspiro[cyclohexane-1,3'-tricyclo[7.4.0.0^{2,7}]tridecane]-1'(9'),7',10',12'-tetraen-6'-one

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.736127693333334

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.653298850430364

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.588110376225146

> <JCHEM_PKA_STRONGEST_BASIC>
7.647871298193525

> <JCHEM_POLAR_SURFACE_AREA>
91.21

> <JCHEM_REFRACTIVITY>
128.51299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15442

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Trilaciclib

> <SYNONYMS>
Trilaciclib

> <PRODUCTS>
Cosela

> <INTERNATIONAL_BRANDS>
Cosela

> <SALTS>
Trilaciclib dihydrochloride

$$$$