3D structure for CP-724714 (DB12302)

9874913
  -OEChem-10051722443D

62 65  0     0  0  0  0  0  0999 V2000
    5.0572    0.7929   -1.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811   -5.7822    0.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9341   -3.7394    0.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    1.9799   -0.8020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647    4.0236    0.3587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    4.6886    1.5064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4866   -3.2118   -1.3679 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2706   -2.4088    0.7142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154    2.5966    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011    2.8965   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056    1.6799   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822    3.5525    1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    1.4120   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751    1.1729    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212    0.9401   -2.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607    1.2394   -2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265    1.0811   -1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3992    3.2874    1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    1.8208    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0458    2.1118    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715    1.5214    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0464   -0.0505   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988    0.4706   -3.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    4.8626    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6808   -0.8465   -1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3936   -2.1064   -1.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5333   -0.1988   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7055   -0.0198    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590   -1.4007   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1611   -1.0339    1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4139   -2.1985    1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296   -3.9435   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083   -5.0502   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8728   -3.3078    2.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249   -6.8319    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    0.6712   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939    1.6288   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304    1.1304   -2.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9464    4.0064    2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007    2.1505    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0754    1.9507    1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859    1.6443    1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9138   -0.3361    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745   -0.5529   -3.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559    0.4731   -4.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3195    1.1252   -3.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185    5.7797    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8410   -0.5847   -1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7195   -2.0562   -2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2731   -2.2824   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9229   -3.4560   -2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    0.9068    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469   -1.6182   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0740   -0.9059    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -4.5979   -0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352   -5.7136   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208   -2.9690    3.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851   -4.1587    2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8631   -3.6572    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -7.5422   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360   -6.4237    0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735   -7.3575    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 27  1  0  0  0  0
  2 33  1  0  0  0  0
  2 35  1  0  0  0  0
  3 32  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 37  1  0  0  0  0
  5 10  2  0  0  0  0
  5 24  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  2  0  0  0  0
  7 26  1  0  0  0  0
  7 32  1  0  0  0  0
  7 51  1  0  0  0  0
  8 29  1  0  0  0  0
  8 31  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 36  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 34 57  1  0  0  0  0
 34 58  1  0  0  0  0
 34 59  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
 35 62  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12302

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COCC(=O)NC\C=C\C1=CC=C2N=CN=C(NC3=CC=C(OC4=CC=C(C)N=C4)C(C)=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32)/b5-4+

> <INCHI_KEY>
LLVZBTWPGQVVLW-SNAWJCMRSA-N

> <FORMULA>
C27H27N5O3

> <MOLECULAR_WEIGHT>
469.545

> <EXACT_MASS>
469.211389749

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
52.10359894210194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxy-N-[(2E)-3-[4-({3-methyl-4-[(6-methylpyridin-3-yl)oxy]phenyl}amino)quinazolin-6-yl]prop-2-en-1-yl]acetamide

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
3.767261328000001

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.562171909766004

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.714443220102638

> <JCHEM_PKA_STRONGEST_BASIC>
5.194708730425857

> <JCHEM_POLAR_SURFACE_AREA>
98.26

> <JCHEM_REFRACTIVITY>
136.006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-N-[(2E)-3-[4-({3-methyl-4-[(6-methylpyridin-3-yl)oxy]phenyl}amino)quinazolin-6-yl]prop-2-en-1-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 CP-724714 (DB12302)

Structure for CP-724714 (DB12302)