3D structure for N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (DB06940)

10134493
  -OEChem-10051720533D

50 52  0     0  0  0  0  0  0999 V2000
    5.1254    1.0735   -1.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7838   -0.4659   -1.6713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0420   -2.9745   -1.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916   -1.2518    1.1399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    1.3625    0.5424 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -2.1494    1.8882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746   -0.6545    1.6948 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761   -0.9346   -0.3916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3021   -1.8749   -0.6037 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532   -0.0843    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    0.5768   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966   -0.2248   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762    0.2215    0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989   -1.3480    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    1.8756   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160    1.5047    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783    0.0336   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5759    2.7333    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547    0.4047   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719   -1.8007    2.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143    0.5295   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354    2.8579    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6545    1.7561   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303    3.9300    0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235   -0.8058   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648   -0.6190   -0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4005    0.4950   -1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4294   -4.1665   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817   -2.2123    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4089    2.7012   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440    1.9642   -1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0511    2.0165   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    2.1922    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408   -0.5335   -0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5420   -2.4892    2.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6777   -1.7770    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498    3.8061    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7139    1.8729   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997    4.7764    1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224    3.7073    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928    4.2535    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4199   -1.6679   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9058   -0.8529   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4398    0.5267   -2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3001    1.3857   -1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7997    0.5465   -2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126   -2.0686    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028   -4.2451   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4404   -4.1966    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014   -5.0190   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 26  2  0  0  0  0
  3  9  1  0  0  0  0
  3 28  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  6 20  2  0  0  0  0
  7 13  2  0  0  0  0
  7 20  1  0  0  0  0
  8 17  1  0  0  0  0
  8 25  1  0  0  0  0
  8 36  1  0  0  0  0
  9 26  1  0  0  0  0
  9 47  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06940

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCNC(=O)C1=CN2N=CN=C(NC3=CC(=CC=C3C)C(=O)NOC)C2=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N6O3/c1-5-20-19(27)14-9-25-16(12(14)3)17(21-10-22-25)23-15-8-13(7-6-11(15)2)18(26)24-28-4/h6-10H,5H2,1-4H3,(H,20,27)(H,24,26)(H,21,22,23)

> <INCHI_KEY>
ZZTMFGIGOADCFX-UHFFFAOYSA-N

> <FORMULA>
C19H22N6O3

> <MOLECULAR_WEIGHT>
382.4164

> <EXACT_MASS>
382.1753386

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.513711054050646e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
41.19505010413164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.5151147483333336

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.121027531384685

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.842776869694724

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8223471653182216

> <JCHEM_POLAR_SURFACE_AREA>
109.64999999999999

> <JCHEM_REFRACTIVITY>
117.73019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 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 N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (DB06940)

Structure for N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (DB06940)