3D structure for N-((1R,2S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE (DB07629)

24752832
  -OEChem-10051721063D

58 62  0     1  0  0  0  0  0999 V2000
   -5.7700   -4.5810    1.9486 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    0.4610   -1.2166 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8049    2.8770   -1.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937    1.7013   -2.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003    2.2230    0.5652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3824    2.0687   -0.1975 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4374   -3.3695   -0.1944 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.9000   -0.1535    0.6841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933   -0.6060   -1.6771 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634    3.3994    0.5560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6034    3.2647   -0.4377 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0814    3.7339    1.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975    4.5103   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933    4.9847    1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    4.8695    1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656    2.0608   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186    1.3821   -1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126    0.7821   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842   -1.1981    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393   -1.0425   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056   -2.4366    1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015   -2.0450   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022   -3.2677    1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005    0.1887   -0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737   -0.3216    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5584   -4.2994   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1162   -1.6282   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044   -1.4720    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9235   -2.6685   -1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3226   -2.3983    1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1316   -3.4441    0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4261   -3.5752   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1872    4.2386    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873    3.1772   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761    2.8916    2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448    3.8925    2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734    4.3741   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    5.3596   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831    5.8562    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730    5.1619    2.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617    4.1053    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5144    5.8159    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    1.4655    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956    1.7687    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504   -3.0309    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368   -2.1869    2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512   -1.6930   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248   -2.1364   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7977   -2.8162    1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070   -4.2660    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425   -0.4650   -2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598    0.0692    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8529   -4.4019   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4335   -3.9754    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2705   -5.2988    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1532   -2.7713   -2.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -2.2948    2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0557   -4.3903   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 43  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 44  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  1  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 24  1  0  0  0  0
  9 27  1  0  0  0  0
  9 51  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 17 24  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  2  0  0  0  0
 25 28  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  2  0  0  0  0
 29 56  1  0  0  0  0
 30 31  2  0  0  0  0
 30 57  1  0  0  0  0
 31 32  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07629

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CCCC[C@@]1([H])NC(=O)C1=NC2=C(CN(C)CC2)S1)NC(=O)C1=CC2=C(N1)C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H26ClN5O2S/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19/h6-7,10-11,16-17,25H,2-5,8-9,12H2,1H3,(H,26,30)(H,27,31)/t16-,17+/m0/s1

> <INCHI_KEY>
ARPFWVKYXJZULB-DLBZAZTESA-N

> <FORMULA>
C23H26ClN5O2S

> <MOLECULAR_WEIGHT>
472.003

> <EXACT_MASS>
471.149573498

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.17470789050097452

> <JCHEM_AVERAGE_POLARIZABILITY>
51.19112305730352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-[(1S,2R)-2-{5-methyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-2-amido}cyclohexyl]-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.1407619209999993

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.097867748143171

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.304630651251696

> <JCHEM_PKA_STRONGEST_BASIC>
6.325718701709226

> <JCHEM_POLAR_SURFACE_AREA>
90.12

> <JCHEM_REFRACTIVITY>
125.69359999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-03 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 N-((1R,2S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE (DB07629)

Structure for N-((1R,2S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE (DB07629)