Drug Information

Drug ID:  NPD4997
Drug Name:  
Molecular Formula:  C22H23N3O4S
Canonical SMILES:  COc1cc(ccc1OC)C(=O)N1CCCc2c1ccc(c2)C1=NN=C(SC1C)O
Standard InCHI:  InChI=1S/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)
Standard InCHIKey:  IZLRMTJLQCLMKF-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4997

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 0.7913 NPC308943
Intermediate Similarity 0.7871 NPC71124
Intermediate Similarity 0.7833 NPC5374
Intermediate Similarity 0.7767 NPC207971
Intermediate Similarity 0.7761 NPC254957
Intermediate Similarity 0.7729 NPC268077
Intermediate Similarity 0.7703 NPC207873
Intermediate Similarity 0.7703 NPC100573
Intermediate Similarity 0.7653 NPC55470
Intermediate Similarity 0.7571 NPC222561
Intermediate Similarity 0.7563 NPC5167
Intermediate Similarity 0.7488 NPC298449
Intermediate Similarity 0.7475 NPC85613
Intermediate Similarity 0.7453 NPC90185
Intermediate Similarity 0.7347 NPC471604
Intermediate Similarity 0.7327 NPC146976
Intermediate Similarity 0.7324 NPC16249
Intermediate Similarity 0.7313 NPC253675
Intermediate Similarity 0.7291 NPC116007
Intermediate Similarity 0.7289 NPC24019
Intermediate Similarity 0.7281 NPC236668
Intermediate Similarity 0.7273 NPC17677
Intermediate Similarity 0.7254 NPC93653
Intermediate Similarity 0.7252 NPC210434
Intermediate Similarity 0.7231 NPC299582
Intermediate Similarity 0.7212 NPC198401
Intermediate Similarity 0.72 NPC285941
Intermediate Similarity 0.7189 NPC295479
Intermediate Similarity 0.7189 NPC220241
Intermediate Similarity 0.7182 NPC313327
Intermediate Similarity 0.7173 NPC119669
Intermediate Similarity 0.7135 NPC58661
Intermediate Similarity 0.7129 NPC222524
Intermediate Similarity 0.7129 NPC283810
Intermediate Similarity 0.7123 NPC127178
Intermediate Similarity 0.7122 NPC276674
Intermediate Similarity 0.7122 NPC83511
Intermediate Similarity 0.7122 NPC33902
Intermediate Similarity 0.7119 NPC270515
Intermediate Similarity 0.7118 NPC22481
Intermediate Similarity 0.7109 NPC193906
Intermediate Similarity 0.7109 NPC23080
Intermediate Similarity 0.7094 NPC190461
Intermediate Similarity 0.7092 NPC135006
Intermediate Similarity 0.7089 NPC471489
Intermediate Similarity 0.7087 NPC90875
Intermediate Similarity 0.707 NPC163829
Intermediate Similarity 0.7054 NPC7560
Intermediate Similarity 0.7053 NPC320088
Intermediate Similarity 0.7048 NPC13249
Intermediate Similarity 0.7042 NPC303374
Intermediate Similarity 0.7037 NPC158551
Intermediate Similarity 0.7027 NPC126556
Intermediate Similarity 0.7026 NPC189903
Intermediate Similarity 0.7026 NPC182907
Intermediate Similarity 0.7023 NPC473460
Intermediate Similarity 0.7021 NPC15406
Intermediate Similarity 0.7 NPC10732
Intermediate Similarity 0.7 NPC233334
Remote Similarity 0.6996 NPC182853
Remote Similarity 0.6987 NPC278525
Remote Similarity 0.6986 NPC470020
Remote Similarity 0.6983 NPC108342
Remote Similarity 0.697 NPC153631
Remote Similarity 0.6968 NPC268223
Remote Similarity 0.6957 NPC262725
Remote Similarity 0.695 NPC206941
Remote Similarity 0.6936 NPC210296
Remote Similarity 0.6934 NPC470023
Remote Similarity 0.693 NPC476436
Remote Similarity 0.6927 NPC270301
Remote Similarity 0.6923 NPC159815
Remote Similarity 0.6923 NPC470482
Remote Similarity 0.6923 NPC470481
Remote Similarity 0.692 NPC134702
Remote Similarity 0.6919 NPC471825
Remote Similarity 0.6912 NPC475147
Remote Similarity 0.6911 NPC132385
Remote Similarity 0.6908 NPC249405
Remote Similarity 0.6905 NPC1820
Remote Similarity 0.6903 NPC118189
Remote Similarity 0.6901 NPC470021
Remote Similarity 0.69 NPC157931
Remote Similarity 0.6897 NPC172222
Remote Similarity 0.6894 NPC41501
Remote Similarity 0.689 NPC169387
Remote Similarity 0.689 NPC477259
Remote Similarity 0.6886 NPC473449
Remote Similarity 0.6884 NPC24954
Remote Similarity 0.6878 NPC287588
Remote Similarity 0.687 NPC66777
Remote Similarity 0.6869 NPC234933
Remote Similarity 0.6869 NPC216816
Remote Similarity 0.6867 NPC160113
Remote Similarity 0.6867 NPC476220
Remote Similarity 0.6866 NPC41216
Remote Similarity 0.6864 NPC471561
Remote Similarity 0.6861 NPC148391
Remote Similarity 0.6858 NPC10653
Remote Similarity 0.6858 NPC318525
Remote Similarity 0.6857 NPC312531
Remote Similarity 0.6857 NPC208890
Remote Similarity 0.6857 NPC474904
Remote Similarity 0.6856 NPC285254
Remote Similarity 0.6856 NPC470018
Remote Similarity 0.6853 NPC57512
Remote Similarity 0.6851 NPC166722
Remote Similarity 0.685 NPC476569
Remote Similarity 0.6849 NPC212123
Remote Similarity 0.6849 NPC478075
Remote Similarity 0.6849 NPC124313
Remote Similarity 0.6847 NPC116178
Remote Similarity 0.6847 NPC119722
Remote Similarity 0.6847 NPC312872
Remote Similarity 0.6846 NPC183537
Remote Similarity 0.6844 NPC87560
Remote Similarity 0.6844 NPC195120
Remote Similarity 0.6839 NPC144691
Remote Similarity 0.6838 NPC154922
Remote Similarity 0.6837 NPC470708
Remote Similarity 0.6835 NPC207283
Remote Similarity 0.6835 NPC84164
Remote Similarity 0.6833 NPC25961
Remote Similarity 0.6829 NPC20395
Remote Similarity 0.6829 NPC207721
Remote Similarity 0.6828 NPC76478
Remote Similarity 0.6826 NPC74575
Remote Similarity 0.6826 NPC257851
Remote Similarity 0.6822 NPC24228
Remote Similarity 0.6821 NPC476568
Remote Similarity 0.682 NPC15987
Remote Similarity 0.6816 NPC114468
Remote Similarity 0.6816 NPC217903
Remote Similarity 0.6816 NPC30749
Remote Similarity 0.6816 NPC321166
Remote Similarity 0.6798 NPC66573
Remote Similarity 0.6798 NPC307640
Remote Similarity 0.6797 NPC471762
Remote Similarity 0.6791 NPC100863
Remote Similarity 0.6788 NPC242000
Remote Similarity 0.6787 NPC475133
Remote Similarity 0.6786 NPC476580
Remote Similarity 0.6786 NPC2905
Remote Similarity 0.6781 NPC476429
Remote Similarity 0.6781 NPC49547
Remote Similarity 0.6779 NPC179704
Remote Similarity 0.6777 NPC77878
Remote Similarity 0.6773 NPC198160
Remote Similarity 0.6771 NPC305542
Remote Similarity 0.6769 NPC478189
Remote Similarity 0.6761 NPC78284
Remote Similarity 0.6758 NPC473422
Remote Similarity 0.6758 NPC14339
Remote Similarity 0.6757 NPC269449
Remote Similarity 0.6756 NPC38964
Remote Similarity 0.6753 NPC470019
Remote Similarity 0.6753 NPC153644
Remote Similarity 0.6751 NPC476258
Remote Similarity 0.6751 NPC304837
Remote Similarity 0.6744 NPC161804
Remote Similarity 0.6732 NPC303581
Remote Similarity 0.6732 NPC67978
Remote Similarity 0.673 NPC477186
Remote Similarity 0.6726 NPC82541
Remote Similarity 0.6725 NPC148124
Remote Similarity 0.6721 NPC191489
Remote Similarity 0.672 NPC266425
Remote Similarity 0.6716 NPC86469
Remote Similarity 0.6716 NPC73280
Remote Similarity 0.6714 NPC473004
Remote Similarity 0.6714 NPC204970
Remote Similarity 0.6714 NPC195268
Remote Similarity 0.6714 NPC114039
Remote Similarity 0.6714 NPC206109
Remote Similarity 0.6714 NPC133140
Remote Similarity 0.6711 NPC118154
Remote Similarity 0.6711 NPC157983
Remote Similarity 0.6708 NPC208522
Remote Similarity 0.6708 NPC137353
Remote Similarity 0.6702 NPC308197
Remote Similarity 0.6698 NPC108847
Remote Similarity 0.6698 NPC477258
Remote Similarity 0.6698 NPC174629
Remote Similarity 0.6698 NPC473569
Remote Similarity 0.6697 NPC193238
Remote Similarity 0.6696 NPC82056
Remote Similarity 0.6695 NPC113455
Remote Similarity 0.6695 NPC470017
Remote Similarity 0.6683 NPC301163
Remote Similarity 0.6682 NPC476582
Remote Similarity 0.6682 NPC474366
Remote Similarity 0.6682 NPC21425
Remote Similarity 0.6682 NPC203972
Remote Similarity 0.6682 NPC476578
Remote Similarity 0.6682 NPC4071
Remote Similarity 0.6681 NPC99724
Remote Similarity 0.6681 NPC248903
Remote Similarity 0.6681 NPC46259
Remote Similarity 0.6667 NPC308267
Remote Similarity 0.6667 NPC470022

Drug Structure

External Identifiers

TTD   DIB005317
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  425.14
ALogP  -0.1364
MLogP  3
XLogP  4.332
HDA  5
HBD  1
Rotatable Bonds  9
TPSA  109.02
RO5 Violation  0