3D structure for (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE (DB07406)

16741237
  -OEChem-10051721023D

55 58  0     1  0  0  0  0  0999 V2000
    1.6459   -2.8800   -0.8950 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2409    1.2087   -0.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    1.4753    0.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585   -2.1806   -0.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3629    1.9140   -0.2041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6121   -1.0057   -0.1862 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -0.6544   -0.2843 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6867    1.5508    0.1577 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3791   -0.0868    0.6586 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -0.7454    0.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2270   -1.7086    0.2066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9277   -0.2514    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5855   -2.0153   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9405    0.6775   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878    0.4453    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9905    1.8015   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2436   -2.1053    1.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3500    0.3634   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357    0.0599    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    2.7910   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388    1.0395    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695    2.3836   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589    0.6478    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.0542   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7031    0.3883    0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -1.2644   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574   -1.6870   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1155    2.6026   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6629    0.4596    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234   -1.3738    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437   -2.9041   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549   -2.3041   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4648   -2.0307   -1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9780   -2.9903   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8659    2.7839   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0018   -1.5485    2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556   -3.1739    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736   -1.9058    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5833   -1.3017   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -0.9904    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    3.8381   -0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958    3.1461   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -1.2477   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7186    1.8888   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4054    0.3757   -1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842   -0.4608    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5866    1.1020    1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6002    0.5537    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4234    3.4515   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1757    2.2438   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0983    2.9918   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4146   -0.2985    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6533    0.8404    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7495   -0.0324   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302   -3.7825   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 31  1  0  0  0  0
  2 18  2  0  0  0  0
  3 23  2  0  0  0  0
  4 30  2  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 35  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 39  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  1  0  0  0  0
  7 43  1  0  0  0  0
  8 24  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 25  1  0  0  0  0
  9 30  1  0  0  0  0
  9 48  1  0  0  0  0
 10 26  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07406

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C)CNC(=O)C2=C1C1=CC(=CC=C1N2)C(=O)NC1=NC(=CS1)C(=O)NCCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N6O3S/c1-11-9-23-20(30)17-16(11)13-8-12(4-5-14(13)24-17)18(28)26-21-25-15(10-31-21)19(29)22-6-7-27(2)3/h4-5,8,10-11,24H,6-7,9H2,1-3H3,(H,22,29)(H,23,30)(H,25,26,28)/t11-/m0/s1

> <INCHI_KEY>
QWFFPYQWUWLDBV-NSHDSACASA-N

> <FORMULA>
C21H24N6O3S

> <MOLECULAR_WEIGHT>
440.519

> <EXACT_MASS>
440.163059354

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9697994966057969

> <JCHEM_AVERAGE_POLARIZABILITY>
47.61369513927782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(dimethylamino)ethyl]-2-[(4R)-4-methyl-1-oxo-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-6-amido]-1,3-thiazole-4-carboxamide

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.3849254243333338

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.506737365807007

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.409142411449839

> <JCHEM_PKA_STRONGEST_BASIC>
8.507248830702524

> <JCHEM_POLAR_SURFACE_AREA>
119.21999999999998

> <JCHEM_REFRACTIVITY>
120.61569999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.61e-03 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 (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE (DB07406)

Structure for (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE (DB07406)