3D structure for N-[3-[[4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL]AMINO]PHENYL]METHANESULFONAMIDE (DB07254)

25011730
  -OEChem-10051720593D

45 48  0     0  0  0  0  0  0999 V2000
   -3.3037   -2.1299   -2.6509 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2391   -2.0894   -1.5164 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0353    0.4176    1.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024   -1.5809    3.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -3.4170   -1.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928   -0.9485   -2.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    0.4523   -1.1629 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793   -1.7870    0.0838 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    2.8610    0.0793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909    1.6443   -0.5309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    4.0292   -0.8604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -0.6965    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6346   -0.7333   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185   -1.8378    1.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190   -1.9778   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -3.0788    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253   -0.1500    2.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804   -0.4569    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    1.8470    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997   -3.1438   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340    1.6647   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546    0.5478    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048   -0.1626    1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9780    2.1413    1.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827    2.8440   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    1.1366    2.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611    2.8117   -1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9912   -2.1840   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313    3.9763   -1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566    0.3666   -2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795   -3.9754    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324    0.3101    3.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050    0.0858    3.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212   -4.1121   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644    0.2950   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9101   -2.5160    0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673    3.8041    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3541   -0.9373    1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    3.1495    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5236    1.3657    2.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5602    2.8140   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751   -2.4447   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   -1.2131   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870   -2.9611   -0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412    4.9282   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 30  1  0  0  0  0
  8 18  1  0  0  0  0
  8 36  1  0  0  0  0
  9 19  1  0  0  0  0
  9 25  1  0  0  0  0
  9 37  1  0  0  0  0
 10 21  2  0  0  0  0
 10 25  1  0  0  0  0
 11 25  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 22  2  0  0  0  0
 19 24  1  0  0  0  0
 20 34  1  0  0  0  0
 21 27  1  0  0  0  0
 22 35  1  0  0  0  0
 23 26  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 29  2  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07254

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KQGTYXRWSIBDOZ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CS(=O)(=O)NC1=CC(NC2=NC(NC3=C(Cl)C=CC4=C3OCO4)=CC=N2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16ClN5O4S/c1-29(25,26)24-12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)28-10-27-14/h2-9,24H,10H2,1H3,(H2,20,21,22,23)

> <INCHI_KEY>
KQGTYXRWSIBDOZ-UHFFFAOYSA-N

> <FORMULA>
C18H16ClN5O4S

> <MOLECULAR_WEIGHT>
433.869

> <EXACT_MASS>
433.061152422

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.02492711942752155

> <JCHEM_AVERAGE_POLARIZABILITY>
40.8892634537345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-({4-[(5-chloro-2H-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)phenyl]methanesulfonamide

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
2.803247885

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.981358931175448

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.904503515005752

> <JCHEM_PKA_STRONGEST_BASIC>
4.429490069119934

> <JCHEM_POLAR_SURFACE_AREA>
114.47

> <JCHEM_REFRACTIVITY>
107.20909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for N-[3-[[4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL]AMINO]PHENYL]METHANESULFONAMIDE (DB07254)

Structure for N-[3-[[4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL]AMINO]PHENYL]METHANESULFONAMIDE (DB07254)