3D structure for N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1H-indazol-3-yl)benzamide (DB07608)

24894158
  -OEChem-10051721053D

54 57  0     1  0  0  0  0  0999 V2000
    4.3554   -3.0567   -3.1898 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -0.7229    0.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6417    0.8219   -0.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    1.5186    0.6700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7461    3.9138   -0.3978 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3262   -2.2259    4.3553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157    2.8903   -0.4274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527    0.5409   -0.1233 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561   -0.1850    1.1331 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8605   -1.3685    2.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969   -0.4370   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    0.1500    0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825   -1.0807    3.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898    2.1983    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894    2.1625    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274   -1.5053   -0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5475    0.3992   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530    3.5445   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993    1.4679    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980    3.5860    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474    1.8263   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783    4.2917   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089   -1.7376   -2.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2288    0.1671   -1.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8596   -0.9013   -2.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6795    0.1115   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9082   -1.3535   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9616   -1.9465   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695   -2.1353    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1764   -3.3212   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2843   -3.5101    0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3378   -4.1029   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2112    0.6805    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -1.5985    2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158   -2.2726    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -0.2040    3.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -0.8694    3.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212    2.1161    0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -2.1602   -0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8466    1.2357    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751    0.3973    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286    4.1423    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    5.3694   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469    0.8183   -2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1017    4.8477   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738   -3.0410    3.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353   -2.0375    5.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998   -1.0701   -3.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -0.1633    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6236   -1.3567   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599   -1.7118    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9960   -3.7833   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366   -4.1183    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5060   -5.1731    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 12  2  0  0  0  0
  3 26  2  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 38  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 45  1  0  0  0  0
  6 13  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7 21  2  0  0  0  0
  8 21  1  0  0  0  0
  8 26  1  0  0  0  0
  8 49  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 23  1  0  0  0  0
 16 39  1  0  0  0  0
 17 24  2  0  0  0  0
 17 40  1  0  0  0  0
 18 22  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  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
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 32  2  0  0  0  0
 30 52  1  0  0  0  0
 31 32  1  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07608

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CCN)(C(=O)NC1=CC=C2NN=C(NC(=O)C3=CC=CC=C3)C2=C1)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H22ClN5O2/c25-17-8-4-7-16(13-17)19(11-12-26)24(32)27-18-9-10-21-20(14-18)22(30-29-21)28-23(31)15-5-2-1-3-6-15/h1-10,13-14,19H,11-12,26H2,(H,27,32)(H2,28,29,30,31)/t19-/m0/s1

> <INCHI_KEY>
JDGOPNUGILVNJZ-IBGZPJMESA-N

> <FORMULA>
C24H22ClN5O2

> <MOLECULAR_WEIGHT>
447.917

> <EXACT_MASS>
447.14620268

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9984875384003289

> <JCHEM_AVERAGE_POLARIZABILITY>
46.577367735075626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{5-[(2S)-4-amino-2-(3-chlorophenyl)butanamido]-1H-indazol-3-yl}benzamide

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
4.102739417333334

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.610648887147986

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.262257889474748

> <JCHEM_PKA_STRONGEST_BASIC>
9.821150346579692

> <JCHEM_POLAR_SURFACE_AREA>
112.9

> <JCHEM_REFRACTIVITY>
129.07150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-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 N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1H-indazol-3-yl)benzamide (DB07608)

Structure for N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1H-indazol-3-yl)benzamide (DB07608)