3D structure for 4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid (DB07125)

24180718
  -OEChem-10051720563D

42 44  0     1  0  0  0  0  0999 V2000
    3.0085   -2.8080   -2.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699   -1.1545    1.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0926   -2.2723   -0.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725   -1.0777    0.1759 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    1.6357   -0.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    0.3399    0.0622 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420    3.8602   -0.1304 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368   -2.2634    0.1993 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1252   -3.4444    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736   -2.5660   -1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    0.1647    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345    2.0636   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648    2.7610   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082   -3.1879    2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    1.3123    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807    1.1873   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    2.5576   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2611    3.4339   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251    1.2971    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439    0.2298   -1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5326    0.4495    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515   -0.6179   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957   -0.5081   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8501   -1.3924    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -2.0991    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918   -4.3398    0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -3.6727    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783   -1.2220    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   -3.4584   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082   -1.7350   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3305   -2.3669    2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002   -4.0825    2.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697   -2.9444    2.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031    1.1070    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    3.4105   -0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774    4.1403   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    2.0360    1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222    0.1321   -1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759   -3.0066   -2.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430    0.5687    1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -1.3566   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4447   -1.7562    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 39  1  0  0  0  0
  2 24  1  0  0  0  0
  2 42  1  0  0  0  0
  3 24  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  2  0  0  0  0
  7 13  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  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 30  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07125

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N4O3/c1-2-13(10-22)19-15-7-8-16-18-9-14(21(16)20-15)11-3-5-12(6-4-11)17(23)24/h3-9,13,22H,2,10H2,1H3,(H,19,20)(H,23,24)/t13-/m1/s1

> <INCHI_KEY>
KKZYGUVAFJCULH-CYBMUJFWSA-N

> <FORMULA>
C17H18N4O3

> <MOLECULAR_WEIGHT>
326.3498

> <EXACT_MASS>
326.137890462

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9970742497155051

> <JCHEM_AVERAGE_POLARIZABILITY>
34.330449450990535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(6-{[(2R)-1-hydroxybutan-2-yl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
1.61342953259717

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.10521077938452

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.602429991713244

> <JCHEM_PKA_STRONGEST_BASIC>
4.310306106902804

> <JCHEM_POLAR_SURFACE_AREA>
99.75

> <JCHEM_REFRACTIVITY>
101.7859

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.30e-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 4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid (DB07125)

Structure for 4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid (DB07125)