3D structure for (2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol (DB08004)

46937115
  -OEChem-10051721123D

44 46  0     1  0  0  0  0  0999 V2000
    3.9747    0.8962   -2.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584   -0.6077   -0.1875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861   -1.6142    0.0645 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705   -0.7752   -0.1012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606   -3.4779    0.4026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769    3.4427    1.3985 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    0.8263   -0.4118 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4627    1.5798    0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219    1.2602   -1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927    1.3405    1.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339    3.0843    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -1.3480   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064   -1.2481    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479   -2.9758    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181   -2.8220    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256   -3.5775    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728    0.1006   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076   -2.4111    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    1.1139    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956    0.3912   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524    2.4180    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6469    1.6952   -1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751    2.7086   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022    1.0555   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456    1.1791    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9025    0.7888   -0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551    2.3443   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743   -1.0387   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527    1.8151    2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433    3.6088    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573    3.2719   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008    3.5324    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    0.2742    2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5425    1.7626    1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -3.2396    0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -4.6443    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124    1.1852   -2.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797   -2.5400    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    0.8939    1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -0.3851   -1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871    1.9216   -2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331    3.7207   -0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737    3.2343    2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007    4.3889    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 37  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  2  0  0  0  0
  5 14  2  0  0  0  0
  5 18  1  0  0  0  0
  6 21  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 29  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08004

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CO)(NC1=NN2C(C=C1)=NC=C2C1=CC(N)=CC=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N5O/c1-11(2)14(10-23)20-16-6-7-17-19-9-15(22(17)21-16)12-4-3-5-13(18)8-12/h3-9,11,14,23H,10,18H2,1-2H3,(H,20,21)/t14-/m1/s1

> <INCHI_KEY>
PUMVONFFLKPPIM-CQSZACIVSA-N

> <FORMULA>
C17H21N5O

> <MOLECULAR_WEIGHT>
311.3815

> <EXACT_MASS>
311.174610319

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001312156080260187

> <JCHEM_AVERAGE_POLARIZABILITY>
34.12248197459063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.072477044

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.435609408584668

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.096440068741277

> <JCHEM_PKA_STRONGEST_BASIC>
4.178687788528114

> <JCHEM_POLAR_SURFACE_AREA>
88.47

> <JCHEM_REFRACTIVITY>
103.7017

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 (2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol (DB08004)

Structure for (2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol (DB08004)