3D structure for TT-301 (DB12899)

54576073
  -OEChem-10051722553D

51 55  0     0  0  0  0  0  0999 V2000
    0.9119    0.0637    0.1934 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080   -0.1887    0.2252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947    1.5742    0.1430 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677    1.1936    1.0938 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0299    0.9923   -1.2838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293    1.8288    0.0818 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362   -4.8015    0.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686    0.5297    1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530   -0.0126   -1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676   -0.7785   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -0.2472    1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679    0.2936    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7487    0.7059    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283   -0.7834    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6862   -0.5243   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628   -2.1547    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    0.7946    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882    1.1570   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996   -2.8479    1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768   -2.7834   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3720    2.0581    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448    1.8629   -1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586    2.4333   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2607    0.7762   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0646    1.8881    0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515   -4.1574    1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -4.0958   -1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6096    1.1266   -1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4134    2.2386    0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1859    1.8578   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.3846    2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    1.0068   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606   -0.5060   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    1.6031    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430   -1.8251   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374   -0.8054   -1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641    0.1314    2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590   -1.2978    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082   -1.3349   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9108   -2.3913    2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963   -2.2790   -2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8744    2.4544    1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2761    2.0974   -2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5683    3.1291   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297    0.2104   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795    2.1910    1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072   -4.7412    2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013   -4.6314   -2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2109    0.8312   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8626    2.8073    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2362    2.1307   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  4 21  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  2  0  0  0  0
  6 17  2  0  0  0  0
  7 26  2  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 40  1  0  0  0  0
 20 27  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 28  1  0  0  0  0
 24 45  1  0  0  0  0
 25 29  2  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12899

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1CN(CCN1C1=NC=CC=N1)C1=C(C=C(N=N1)C1=CC=CC=C1)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21N7/c1-2-5-19(6-3-1)21-17-20(18-7-11-24-12-8-18)22(28-27-21)29-13-15-30(16-14-29)23-25-9-4-10-26-23/h1-12,17H,13-16H2

> <INCHI_KEY>
ZPJGUEPHFXPAQF-UHFFFAOYSA-N

> <FORMULA>
C23H21N7

> <MOLECULAR_WEIGHT>
395.47

> <EXACT_MASS>
395.185843704

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
43.25001076065386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-phenyl-4-(pyridin-4-yl)-3-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.434448898666666

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.555150466413317

> <JCHEM_POLAR_SURFACE_AREA>
70.93

> <JCHEM_REFRACTIVITY>
119.40889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-phenyl-4-(pyridin-4-yl)-3-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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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 TT-301 (DB12899)

Structure for TT-301 (DB12899)