Drug Information

Drug ID:  NPD1024
Drug Name:  GR-131663
Molecular Formula:  C13H16ClNO2
Canonical SMILES:  ClCC(=NC1CCc2c(C1)c(OC)ccc2)O
Standard InCHI:  InChI=1S/C13H16ClNO2/c1-17-12-4-2-3-9-5-6-10(7-11(9)12)15-13(16)8-14/h2-4,10H,5-8H2,1H3,(H,15,16)
Standard InCHIKey:  QKPXFSKGGAUJNY-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1024

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Intermediate Similarity 0.8231 NPC471315
Intermediate Similarity 0.8231 NPC471314
Intermediate Similarity 0.814 NPC53596
Intermediate Similarity 0.814 NPC471308
Intermediate Similarity 0.814 NPC160120
Intermediate Similarity 0.814 NPC289330
Intermediate Similarity 0.814 NPC17388
Intermediate Similarity 0.7852 NPC301713
Intermediate Similarity 0.7786 NPC43275
Intermediate Similarity 0.7727 NPC263835
Intermediate Similarity 0.7664 NPC251571
Intermediate Similarity 0.763 NPC211218
Intermediate Similarity 0.7626 NPC114102
Intermediate Similarity 0.7612 NPC211992
Intermediate Similarity 0.7609 NPC155838
Intermediate Similarity 0.7594 NPC321133
Intermediate Similarity 0.7578 NPC21890
Intermediate Similarity 0.7578 NPC166837
Intermediate Similarity 0.7574 NPC95733
Intermediate Similarity 0.7574 NPC62101
Intermediate Similarity 0.7571 NPC214869
Intermediate Similarity 0.7554 NPC195749
Intermediate Similarity 0.7554 NPC35961
Intermediate Similarity 0.7554 NPC52029
Intermediate Similarity 0.754 NPC186469
Intermediate Similarity 0.7536 NPC153990
Intermediate Similarity 0.7518 NPC325568
Intermediate Similarity 0.7481 NPC303370
Intermediate Similarity 0.7447 NPC93882
Intermediate Similarity 0.7447 NPC130595
Intermediate Similarity 0.7431 NPC471316
Intermediate Similarity 0.7429 NPC470706
Intermediate Similarity 0.7405 NPC470837
Intermediate Similarity 0.7394 NPC285078
Intermediate Similarity 0.7394 NPC313737
Intermediate Similarity 0.7394 NPC6854
Intermediate Similarity 0.7391 NPC29477
Intermediate Similarity 0.7344 NPC97811
Intermediate Similarity 0.7343 NPC218530
Intermediate Similarity 0.7333 NPC476151
Intermediate Similarity 0.7329 NPC477838
Intermediate Similarity 0.7329 NPC477837
Intermediate Similarity 0.7315 NPC5462
Intermediate Similarity 0.731 NPC318591
Intermediate Similarity 0.731 NPC231163
Intermediate Similarity 0.731 NPC160607
Intermediate Similarity 0.731 NPC41473
Intermediate Similarity 0.731 NPC204848
Intermediate Similarity 0.731 NPC312770
Intermediate Similarity 0.731 NPC14600
Intermediate Similarity 0.7308 NPC329837
Intermediate Similarity 0.7303 NPC276665
Intermediate Similarity 0.7303 NPC265473
Intermediate Similarity 0.7302 NPC241224
Intermediate Similarity 0.7286 NPC186898
Intermediate Similarity 0.7266 NPC233320
Intermediate Similarity 0.726 NPC299583
Intermediate Similarity 0.7259 NPC256369
Intermediate Similarity 0.7254 NPC476570
Intermediate Similarity 0.7254 NPC255550
Intermediate Similarity 0.7254 NPC308885
Intermediate Similarity 0.7246 NPC217277
Intermediate Similarity 0.7244 NPC195766
Intermediate Similarity 0.7244 NPC206736
Intermediate Similarity 0.7237 NPC103379
Intermediate Similarity 0.7237 NPC477565
Intermediate Similarity 0.7234 NPC469977
Intermediate Similarity 0.7234 NPC471321
Intermediate Similarity 0.7234 NPC471306
Intermediate Similarity 0.7222 NPC24327
Intermediate Similarity 0.7222 NPC12870
Intermediate Similarity 0.7218 NPC283169
Intermediate Similarity 0.7211 NPC314682
Intermediate Similarity 0.7209 NPC146530
Intermediate Similarity 0.7209 NPC75440
Intermediate Similarity 0.7203 NPC470392
Intermediate Similarity 0.72 NPC185838
Intermediate Similarity 0.7197 NPC26524
Intermediate Similarity 0.7188 NPC68328
Intermediate Similarity 0.7185 NPC63010
Intermediate Similarity 0.7183 NPC160193
Intermediate Similarity 0.7176 NPC275627
Intermediate Similarity 0.7163 NPC99798
Intermediate Similarity 0.7163 NPC157740
Intermediate Similarity 0.7163 NPC191302
Intermediate Similarity 0.7162 NPC213206
Intermediate Similarity 0.7162 NPC188163
Intermediate Similarity 0.7162 NPC328750
Intermediate Similarity 0.7162 NPC474915
Intermediate Similarity 0.7162 NPC470925
Intermediate Similarity 0.7153 NPC102639
Intermediate Similarity 0.7153 NPC129176
Intermediate Similarity 0.7143 NPC296898
Intermediate Similarity 0.7143 NPC326316
Intermediate Similarity 0.7143 NPC81733
Intermediate Similarity 0.7143 NPC118202
Intermediate Similarity 0.7113 NPC147247
Intermediate Similarity 0.7113 NPC246974
Intermediate Similarity 0.7111 NPC323948
Intermediate Similarity 0.7111 NPC120075
Intermediate Similarity 0.7109 NPC42383
Intermediate Similarity 0.7105 NPC321505
Intermediate Similarity 0.7105 NPC106295
Intermediate Similarity 0.7105 NPC191376
Intermediate Similarity 0.7105 NPC179825
Intermediate Similarity 0.7105 NPC51957
Intermediate Similarity 0.7105 NPC210437
Intermediate Similarity 0.7105 NPC476144
Intermediate Similarity 0.7105 NPC16107
Intermediate Similarity 0.7097 NPC275027
Intermediate Similarity 0.7095 NPC212850
Intermediate Similarity 0.7095 NPC189724
Intermediate Similarity 0.7095 NPC83289
Intermediate Similarity 0.7092 NPC251466
Intermediate Similarity 0.7092 NPC156944
Intermediate Similarity 0.709 NPC808
Intermediate Similarity 0.7087 NPC178902
Intermediate Similarity 0.7083 NPC118419
Intermediate Similarity 0.7077 NPC96224
Intermediate Similarity 0.7077 NPC24101
Intermediate Similarity 0.7075 NPC193528
Intermediate Similarity 0.7075 NPC253429
Intermediate Similarity 0.7071 NPC300955
Intermediate Similarity 0.7068 NPC141003
Intermediate Similarity 0.7068 NPC35344
Intermediate Similarity 0.7059 NPC24233
Intermediate Similarity 0.7059 NPC147390
Intermediate Similarity 0.7059 NPC7467
Intermediate Similarity 0.7059 NPC329980
Intermediate Similarity 0.7059 NPC428
Intermediate Similarity 0.7059 NPC246587
Intermediate Similarity 0.7059 NPC476571
Intermediate Similarity 0.7059 NPC135538
Intermediate Similarity 0.7054 NPC231705
Intermediate Similarity 0.7054 NPC30416
Intermediate Similarity 0.7051 NPC477564
Intermediate Similarity 0.7051 NPC2295
Intermediate Similarity 0.705 NPC152946
Intermediate Similarity 0.705 NPC298486
Intermediate Similarity 0.7045 NPC470723
Intermediate Similarity 0.7044 NPC27410
Intermediate Similarity 0.7044 NPC166014
Intermediate Similarity 0.7042 NPC291449
Intermediate Similarity 0.7042 NPC172403
Intermediate Similarity 0.7042 NPC41331
Intermediate Similarity 0.704 NPC470161
Intermediate Similarity 0.7037 NPC82963
Intermediate Similarity 0.7037 NPC150624
Intermediate Similarity 0.7037 NPC312105
Intermediate Similarity 0.7037 NPC258992
Intermediate Similarity 0.7032 NPC52475
Intermediate Similarity 0.7032 NPC127402
Intermediate Similarity 0.7031 NPC12987
Intermediate Similarity 0.7031 NPC474603
Intermediate Similarity 0.7029 NPC277798
Intermediate Similarity 0.7029 NPC100108
Intermediate Similarity 0.7029 NPC83279
Intermediate Similarity 0.7023 NPC258056
Intermediate Similarity 0.7021 NPC170583
Intermediate Similarity 0.7021 NPC152186
Intermediate Similarity 0.7021 NPC71105
Intermediate Similarity 0.7021 NPC246133
Intermediate Similarity 0.7021 NPC207541
Intermediate Similarity 0.7021 NPC182147
Intermediate Similarity 0.7015 NPC142599
Intermediate Similarity 0.7013 NPC207824
Intermediate Similarity 0.7013 NPC60538
Intermediate Similarity 0.7012 NPC231371
Intermediate Similarity 0.7008 NPC300166
Intermediate Similarity 0.7007 NPC268572
Intermediate Similarity 0.7007 NPC131204
Intermediate Similarity 0.7007 NPC301050
Intermediate Similarity 0.7006 NPC207757
Intermediate Similarity 0.7006 NPC184026
Intermediate Similarity 0.7006 NPC5238
Intermediate Similarity 0.7006 NPC39701
Intermediate Similarity 0.7006 NPC204828
Intermediate Similarity 0.7006 NPC110416
Intermediate Similarity 0.7006 NPC295691
Intermediate Similarity 0.7006 NPC189266
Intermediate Similarity 0.7006 NPC172765
Intermediate Similarity 0.7006 NPC249797
Intermediate Similarity 0.7006 NPC276588
Intermediate Similarity 0.7006 NPC54379
Intermediate Similarity 0.7006 NPC127674
Intermediate Similarity 0.7006 NPC2413
Intermediate Similarity 0.7006 NPC278799
Intermediate Similarity 0.7006 NPC193949
Intermediate Similarity 0.7006 NPC469817
Intermediate Similarity 0.7 NPC140359
Intermediate Similarity 0.7 NPC142297
Intermediate Similarity 0.7 NPC13020
Remote Similarity 0.6992 NPC98372
Remote Similarity 0.6987 NPC18614
Remote Similarity 0.6985 NPC25648
Remote Similarity 0.6985 NPC50521
Remote Similarity 0.6985 NPC33270
Remote Similarity 0.6985 NPC311737
Remote Similarity 0.6985 NPC69261
Remote Similarity 0.6985 NPC38458

Drug Structure

External Identifiers

TTD   DIB001201
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  253.09
ALogP  0.0834
MLogP  2.45
XLogP  3.063
HDA  2
HBD  1
Rotatable Bonds  6
TPSA  41.82
RO5 Violation  0