Mrv1909 12152018162D          

 30 33  0  0  1  0            999 V2000
    3.8759    3.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    3.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712    3.4670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587    2.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383    2.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136   -0.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8341   -0.6038    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011   -1.4045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7941   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9366   -2.1582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7571   -2.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420   -1.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0927   -2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9132   -3.0843    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB16228

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=NN(C)C=C1NC1=NC(=NC2=C1N=CN2C)N1C[C@@H](F)[C@@H](C1)NC(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C18H22FN9O2/c1-5-13(29)21-11-8-28(6-10(11)19)18-23-15(14-16(24-18)26(2)9-20-14)22-12-7-27(3)25-17(12)30-4/h5,7,9-11H,1,6,8H2,2-4H3,(H,21,29)(H,22,23,24)/t10-,11-/m1/s1

> <INCHI_KEY>
JYIUNVOCEFIUIU-GHMZBOCLSA-N

> <FORMULA>
C18H22FN9O2

> <MOLECULAR_WEIGHT>
415.433

> <EXACT_MASS>
415.188049147

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00026066250925239746

> <JCHEM_AVERAGE_POLARIZABILITY>
42.01494053091635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]prop-2-enamide

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.540146027666666

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.718643937800433

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.409368988252357

> <JCHEM_PKA_STRONGEST_BASIC>
2.2912719947383384

> <JCHEM_POLAR_SURFACE_AREA>
115.02000000000001

> <JCHEM_REFRACTIVITY>
119.34939999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16228

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Mavelertinib

> <SYNONYMS>
Egfr t790m inhibitor pf-06747775; Mavelertinib

$$$$