Drug Information

Drug ID:  NPD1669
Drug Name:  Agomelatine
Molecular Formula:  C15H17NO2
Canonical SMILES:  COc1ccc2c(c1)c(ccc2)CCN=C(O)C
Standard InCHI:  InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
Standard InCHIKey:  YJYPHIXNFHFHND-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD1669

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
High Similarity 0.878 NPC471314
High Similarity 0.878 NPC471315
High Similarity 0.8651 NPC301713
High Similarity 0.8607 NPC43275
High Similarity 0.8537 NPC263835
Intermediate Similarity 0.8438 NPC251571
Intermediate Similarity 0.8413 NPC211218
Intermediate Similarity 0.8387 NPC289330
Intermediate Similarity 0.8387 NPC17388
Intermediate Similarity 0.8387 NPC160120
Intermediate Similarity 0.8387 NPC471308
Intermediate Similarity 0.8387 NPC53596
Intermediate Similarity 0.8387 NPC321133
Intermediate Similarity 0.8385 NPC114102
Intermediate Similarity 0.8372 NPC155838
Intermediate Similarity 0.8346 NPC62101
Intermediate Similarity 0.8346 NPC95733
Intermediate Similarity 0.8321 NPC214869
Intermediate Similarity 0.8308 NPC35961
Intermediate Similarity 0.8308 NPC52029
Intermediate Similarity 0.8308 NPC195749
Intermediate Similarity 0.8279 NPC303370
Intermediate Similarity 0.8276 NPC241224
Intermediate Similarity 0.825 NPC166837
Intermediate Similarity 0.824 NPC103916
Intermediate Similarity 0.8154 NPC153990
Intermediate Similarity 0.8151 NPC75440
Intermediate Similarity 0.814 NPC29477
Intermediate Similarity 0.8115 NPC35344
Intermediate Similarity 0.8115 NPC141003
Intermediate Similarity 0.8103 NPC300166
Intermediate Similarity 0.8042 NPC52475
Intermediate Similarity 0.8031 NPC129176
Intermediate Similarity 0.8016 NPC256369
Intermediate Similarity 0.8015 NPC204848
Intermediate Similarity 0.8015 NPC186898
Intermediate Similarity 0.8015 NPC312770
Intermediate Similarity 0.8015 NPC41473
Intermediate Similarity 0.8015 NPC160607
Intermediate Similarity 0.8015 NPC14600
Intermediate Similarity 0.8 NPC25648
Intermediate Similarity 0.8 NPC5462
Intermediate Similarity 0.7986 NPC18614
Intermediate Similarity 0.7984 NPC283169
Intermediate Similarity 0.7972 NPC276665
Intermediate Similarity 0.7972 NPC265473
Intermediate Similarity 0.7956 NPC299583
Intermediate Similarity 0.7937 NPC63010
Intermediate Similarity 0.7926 NPC218530
Intermediate Similarity 0.791 NPC93882
Intermediate Similarity 0.791 NPC130595
Intermediate Similarity 0.7891 NPC195766
Intermediate Similarity 0.7891 NPC206736
Intermediate Similarity 0.7883 NPC471316
Intermediate Similarity 0.7862 NPC275027
Intermediate Similarity 0.7852 NPC325568
Intermediate Similarity 0.7852 NPC313737
Intermediate Similarity 0.7852 NPC6854
Intermediate Similarity 0.7852 NPC285078
Intermediate Similarity 0.7851 NPC201959
Intermediate Similarity 0.7851 NPC146530
Intermediate Similarity 0.7851 NPC24101
Intermediate Similarity 0.7851 NPC96224
Intermediate Similarity 0.7842 NPC470925
Intermediate Similarity 0.7836 NPC476570
Intermediate Similarity 0.7833 NPC113457
Intermediate Similarity 0.7826 NPC296898
Intermediate Similarity 0.782 NPC147247
Intermediate Similarity 0.782 NPC246974
Intermediate Similarity 0.7815 NPC474603
Intermediate Similarity 0.7815 NPC12987
Intermediate Similarity 0.7805 NPC470723
Intermediate Similarity 0.7786 NPC111088
Intermediate Similarity 0.7778 NPC312105
Intermediate Similarity 0.7769 NPC152946
Intermediate Similarity 0.7769 NPC30462
Intermediate Similarity 0.7761 NPC470706
Intermediate Similarity 0.7752 NPC83279
Intermediate Similarity 0.7752 NPC100108
Intermediate Similarity 0.7752 NPC277798
Intermediate Similarity 0.775 NPC42383
Intermediate Similarity 0.7746 NPC145304
Intermediate Similarity 0.7744 NPC99798
Intermediate Similarity 0.7744 NPC191302
Intermediate Similarity 0.7744 NPC157740
Intermediate Similarity 0.7734 NPC268572
Intermediate Similarity 0.7731 NPC178902
Intermediate Similarity 0.7727 NPC105031
Intermediate Similarity 0.7724 NPC475852
Intermediate Similarity 0.7724 NPC474149
Intermediate Similarity 0.7717 NPC120075
Intermediate Similarity 0.7717 NPC283468
Intermediate Similarity 0.7717 NPC323948
Intermediate Similarity 0.7717 NPC195466
Intermediate Similarity 0.771 NPC217277
Intermediate Similarity 0.7708 NPC470019
Intermediate Similarity 0.7705 NPC153690
Intermediate Similarity 0.7705 NPC97811
Intermediate Similarity 0.7704 NPC308885
Intermediate Similarity 0.7704 NPC255550
Intermediate Similarity 0.7692 NPC290404
Intermediate Similarity 0.7686 NPC231705
Intermediate Similarity 0.768 NPC165106
Intermediate Similarity 0.7671 NPC127402
Intermediate Similarity 0.7669 NPC156944
Intermediate Similarity 0.7669 NPC170485
Intermediate Similarity 0.7669 NPC251466
Intermediate Similarity 0.7661 NPC21890
Intermediate Similarity 0.7656 NPC474040
Intermediate Similarity 0.7656 NPC122009
Intermediate Similarity 0.7652 NPC300955
Intermediate Similarity 0.7652 NPC228503
Intermediate Similarity 0.7652 NPC138248
Intermediate Similarity 0.7647 NPC118419
Intermediate Similarity 0.7643 NPC314682
Intermediate Similarity 0.7642 NPC474272
Intermediate Similarity 0.7642 NPC258056
Intermediate Similarity 0.7639 NPC95075
Intermediate Similarity 0.7639 NPC144863
Intermediate Similarity 0.7639 NPC90844
Intermediate Similarity 0.7639 NPC253883
Intermediate Similarity 0.7638 NPC33900
Intermediate Similarity 0.7638 NPC141090
Intermediate Similarity 0.7634 NPC298486
Intermediate Similarity 0.763 NPC160193
Intermediate Similarity 0.7626 NPC254610
Intermediate Similarity 0.7626 NPC193528
Intermediate Similarity 0.7623 NPC142297
Intermediate Similarity 0.7622 NPC185838
Intermediate Similarity 0.7619 NPC26601
Intermediate Similarity 0.7619 NPC142599
Intermediate Similarity 0.7615 NPC131868
Intermediate Similarity 0.7615 NPC212559
Intermediate Similarity 0.7615 NPC102639
Intermediate Similarity 0.7612 NPC41331
Intermediate Similarity 0.7612 NPC172403
Intermediate Similarity 0.7612 NPC53781
Intermediate Similarity 0.7612 NPC291449
Intermediate Similarity 0.7603 NPC478189
Intermediate Similarity 0.76 NPC329837
Intermediate Similarity 0.7597 NPC281298
Intermediate Similarity 0.7597 NPC310338
Intermediate Similarity 0.7594 NPC170583
Intermediate Similarity 0.7594 NPC71105
Intermediate Similarity 0.7594 NPC228771
Intermediate Similarity 0.7594 NPC152186
Intermediate Similarity 0.7594 NPC246133
Intermediate Similarity 0.7594 NPC182147
Intermediate Similarity 0.7594 NPC76119
Intermediate Similarity 0.7594 NPC29008
Intermediate Similarity 0.7594 NPC4286
Intermediate Similarity 0.7594 NPC266705
Intermediate Similarity 0.7594 NPC105718
Intermediate Similarity 0.7594 NPC278955
Intermediate Similarity 0.7594 NPC207541
Intermediate Similarity 0.7594 NPC9067
Intermediate Similarity 0.7589 NPC188163
Intermediate Similarity 0.7589 NPC474915
Intermediate Similarity 0.7589 NPC328750
Intermediate Similarity 0.7589 NPC213206
Intermediate Similarity 0.7581 NPC303521
Intermediate Similarity 0.7578 NPC293619
Intermediate Similarity 0.7578 NPC474933
Intermediate Similarity 0.7576 NPC140359
Intermediate Similarity 0.7576 NPC13020
Intermediate Similarity 0.7571 NPC210086
Intermediate Similarity 0.7561 NPC309982
Intermediate Similarity 0.7559 NPC47194
Intermediate Similarity 0.7559 NPC475815
Intermediate Similarity 0.7559 NPC473264
Intermediate Similarity 0.7559 NPC167934
Intermediate Similarity 0.7557 NPC251259
Intermediate Similarity 0.7557 NPC476633
Intermediate Similarity 0.7556 NPC469977
Intermediate Similarity 0.7556 NPC38017
Intermediate Similarity 0.7556 NPC23012
Intermediate Similarity 0.7556 NPC215300
Intermediate Similarity 0.7554 NPC42793
Intermediate Similarity 0.7554 NPC231884
Intermediate Similarity 0.7554 NPC167944
Intermediate Similarity 0.7542 NPC470161
Intermediate Similarity 0.754 NPC26524
Intermediate Similarity 0.7538 NPC41801
Intermediate Similarity 0.7538 NPC95614
Intermediate Similarity 0.7538 NPC227217
Intermediate Similarity 0.7538 NPC117780
Intermediate Similarity 0.7538 NPC165133
Intermediate Similarity 0.7538 NPC232316
Intermediate Similarity 0.7538 NPC56214
Intermediate Similarity 0.7538 NPC242885
Intermediate Similarity 0.7537 NPC218323
Intermediate Similarity 0.7535 NPC222039
Intermediate Similarity 0.7535 NPC100478
Intermediate Similarity 0.7534 NPC92541
Intermediate Similarity 0.7534 NPC219162
Intermediate Similarity 0.7534 NPC211296
Intermediate Similarity 0.752 NPC95716
Intermediate Similarity 0.7519 NPC474214
Intermediate Similarity 0.7519 NPC470626
Intermediate Similarity 0.7519 NPC61685

Drug Structure

External Identifiers

TTD   DCL000335
DrugBank   DB06594
ChEMBL   CHEMBL10878
IUPHAR/BPS   198
PharmaGKB   PA165958363
KEGG Drug   D02578
PubChem CID   82148
ChEBI   134990
CAS Number  138112-76-2

Drug Properties

Molecular Weight  243.13
ALogP  -0.0805
MLogP  2.78
XLogP  4.193
HDA  2
HBD  1
Rotatable Bonds  7
TPSA  41.82
RO5 Violation  0