3D structure for [4-({5-(AMINOCARBONYL)-4-[(3-METHYLPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENYL]ACETIC ACID (DB08513)

24871491
  -OEChem-10051721223D

47 49  0     0  0  0  0  0  0999 V2000
    6.8535   -1.0372    0.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7170    0.6861    0.9720 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563   -1.0149   -1.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -0.9313    0.4921 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947    2.7949   -0.1607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932    0.9349    0.1670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174    3.0844   -0.4097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5374    0.1497   -1.2503 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    2.2428    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    1.1508    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025   -2.0559    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    0.4411    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854    2.7641   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213    1.1754    0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486    2.2182   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6295    1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732    1.1958   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018    2.2446   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610   -1.9144   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485   -3.0320   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2490    0.5673    0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345   -3.3151    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   -4.2912   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250   -4.4327    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4446    2.5247   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -2.8812   -1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0272    0.6659   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5979   -0.5642   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868   -1.1379    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819    3.5948   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909    0.7667    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081    2.6320   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890   -0.1979    1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078    3.7435   -0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986   -0.9648   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3117    0.1850    1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0135    1.3470    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997   -3.4403    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373   -5.1698   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616   -5.4131    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605    3.2052   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -2.9933   -2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132   -1.8995   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -3.6315   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9935    0.1299   -2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4785   -0.2270   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0786   -1.7697   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 47  1  0  0  0  0
  2 27  2  0  0  0  0
  3 28  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 34  1  0  0  0  0
  6 12  2  0  0  0  0
  6 18  1  0  0  0  0
  7 18  2  0  0  0  0
  7 25  1  0  0  0  0
  8 27  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 11 19  1  0  0  0  0
 11 22  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 25  2  0  0  0  0
 17 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 23  1  0  0  0  0
 20 26  1  0  0  0  0
 21 28  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08513

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(NC2=NC(NC3=CC=C(CC(O)=O)C=C3)=NC=C2C(N)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19N5O3/c1-12-3-2-4-15(9-12)23-19-16(18(21)28)11-22-20(25-19)24-14-7-5-13(6-8-14)10-17(26)27/h2-9,11H,10H2,1H3,(H2,21,28)(H,26,27)(H2,22,23,24,25)

> <INCHI_KEY>
PAIQRYUOBBCBSE-UHFFFAOYSA-N

> <FORMULA>
C20H19N5O3

> <MOLECULAR_WEIGHT>
377.3966

> <EXACT_MASS>
377.148789499

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9983325327107355

> <JCHEM_AVERAGE_POLARIZABILITY>
39.46945422014249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-({5-carbamoyl-4-[(3-methylphenyl)amino]pyrimidin-2-yl}amino)phenyl]acetic acid

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.7057019418498314

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.754546427393349

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.337407498180399

> <JCHEM_PKA_STRONGEST_BASIC>
4.1638280577546025

> <JCHEM_POLAR_SURFACE_AREA>
130.23000000000002

> <JCHEM_REFRACTIVITY>
105.38140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-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-({5-(AMINOCARBONYL)-4-[(3-METHYLPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENYL]ACETIC ACID (DB08513)

Structure for [4-({5-(AMINOCARBONYL)-4-[(3-METHYLPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENYL]ACETIC ACID (DB08513)