3D structure for 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea (DB06882)

25174101
  -OEChem-10051720523D

55 58  0     0  0  0  0  0  0999 V2000
   -0.6024   -2.3744   -0.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    0.3231    0.0964 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299   -0.1978   -0.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.2855    0.1942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8662   -0.4363    0.3492 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020    4.5992   -1.3056 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072   -2.4329   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7870   -1.5012   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7884   -3.1870   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -3.5289    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -1.7921   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -1.8102   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001   -0.6009    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568    1.6968    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062    2.4572   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    2.3091    1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682   -1.1612    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1801   -0.9189    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682   -0.1323   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    3.8298   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5745   -0.6737    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174    3.6819    1.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    4.4421    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771   -2.2203    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886    1.1795   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7543   -1.9855    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6617   -2.7527    0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6627    0.1127   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1813    1.9466   -0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4659    1.4142   -0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609   -3.7690   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7782   -2.4759   -2.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6236   -3.8798   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8113   -4.2201    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1046   -3.0681    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0556   -4.1219    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1214   -2.5469   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4263   -1.0470   -1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5587   -1.2874    0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485   -2.7795   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219    0.6935    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    1.9886   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476    1.7311    2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543    0.5694    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    4.1584    2.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    5.5109    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5647   -2.8400    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1124    1.6481   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7497   -2.4213    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162   -3.7626    1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6756   -0.2830   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0292    2.9592   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3161    2.0117   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962    5.5943   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614    4.1560   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  2  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 41  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 44  1  0  0  0  0
  6 20  1  0  0  0  0
  6 54  1  0  0  0  0
  6 55  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  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
 11 39  1  0  0  0  0
 12 13  2  0  0  0  0
 12 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 20  2  0  0  0  0
 15 42  1  0  0  0  0
 16 22  1  0  0  0  0
 16 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 21  1  0  0  0  0
 19 25  2  0  0  0  0
 20 23  1  0  0  0  0
 21 26  1  0  0  0  0
 21 28  2  0  0  0  0
 22 23  2  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  1  0  0  0  0
 24 47  1  0  0  0  0
 25 29  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  1  0  0  0  0
 28 51  1  0  0  0  0
 29 30  2  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06882

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)C1=NN(C(NC(=O)NC2=C3C=CC=CC3=CC=C2)=C1)C1=CC=CC(N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25N5O/c1-24(2,3)21-15-22(29(28-21)18-11-7-10-17(25)14-18)27-23(30)26-20-13-6-9-16-8-4-5-12-19(16)20/h4-15H,25H2,1-3H3,(H2,26,27,30)

> <INCHI_KEY>
HJWMLCDGRWWLAQ-UHFFFAOYSA-N

> <FORMULA>
C24H25N5O

> <MOLECULAR_WEIGHT>
399.4882

> <EXACT_MASS>
399.205910447

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0016758415187187125

> <JCHEM_AVERAGE_POLARIZABILITY>
43.68166640824013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-1-(naphthalen-1-yl)urea

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
5.385222075000001

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.745124931193875

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.137298717827354

> <JCHEM_PKA_STRONGEST_BASIC>
4.244481539456436

> <JCHEM_POLAR_SURFACE_AREA>
84.97

> <JCHEM_REFRACTIVITY>
123.11229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea (DB06882)

Structure for 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea (DB06882)