Drug Information

Drug ID:  NPD3907
Drug Name:  
Molecular Formula:  C20H21N3O2S2
Canonical SMILES:  CN(CCSc1ccc(s1)/C=c/1 c(O)/c(=C/c2ccccc2)/nc1O)C
Standard InCHI:  InChI=1S/C20H21N3O2S2/c1-23(2)10-11-26-18-9-8-15(27-18)13-17-20(25)21-16(19(24)22-17)12-14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H,21,25)(H,22,24)/b16-12-,17-13-
Standard InCHIKey:  ODQGWMYUSNRXFW-MCOFMCJXSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3907

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 0.7568 NPC300455
Intermediate Similarity 0.7455 NPC166487
Intermediate Similarity 0.7273 NPC262393
Remote Similarity 0.6855 NPC190955
Remote Similarity 0.6696 NPC3210
Remote Similarity 0.6614 NPC475013
Remote Similarity 0.6577 NPC14326
Remote Similarity 0.6515 NPC220698
Remote Similarity 0.6512 NPC476048
Remote Similarity 0.6491 NPC203076
Remote Similarity 0.6475 NPC11466
Remote Similarity 0.6293 NPC473031
Remote Similarity 0.623 NPC472258
Remote Similarity 0.623 NPC33168
Remote Similarity 0.623 NPC311242
Remote Similarity 0.622 NPC45033
Remote Similarity 0.6207 NPC148231
Remote Similarity 0.6198 NPC161972
Remote Similarity 0.6198 NPC303045
Remote Similarity 0.6154 NPC53492
Remote Similarity 0.6131 NPC324702
Remote Similarity 0.6131 NPC86966
Remote Similarity 0.6106 NPC475289
Remote Similarity 0.6106 NPC475573
Remote Similarity 0.6094 NPC471447
Remote Similarity 0.6083 NPC226438
Remote Similarity 0.6067 NPC471680
Remote Similarity 0.6058 NPC112823
Remote Similarity 0.6053 NPC471376
Remote Similarity 0.6049 NPC24990
Remote Similarity 0.6048 NPC120203
Remote Similarity 0.6016 NPC317400
Remote Similarity 0.6016 NPC211551
Remote Similarity 0.6013 NPC13470
Remote Similarity 0.6012 NPC476103
Remote Similarity 0.6 NPC258992
Remote Similarity 0.6 NPC172128
Remote Similarity 0.5987 NPC128237
Remote Similarity 0.5987 NPC83790
Remote Similarity 0.5952 NPC469457
Remote Similarity 0.5915 NPC476249
Remote Similarity 0.5903 NPC300315
Remote Similarity 0.5902 NPC265521
Remote Similarity 0.5887 NPC25565
Remote Similarity 0.5882 NPC198747
Remote Similarity 0.5871 NPC321617
Remote Similarity 0.5868 NPC476160
Remote Similarity 0.5865 NPC275410
Remote Similarity 0.584 NPC473501
Remote Similarity 0.584 NPC475439
Remote Similarity 0.5833 NPC470127
Remote Similarity 0.5833 NPC475534
Remote Similarity 0.5833 NPC161242
Remote Similarity 0.5833 NPC476080
Remote Similarity 0.5814 NPC96016
Remote Similarity 0.5799 NPC475330
Remote Similarity 0.5781 NPC173019
Remote Similarity 0.578 NPC5324
Remote Similarity 0.5772 NPC473661
Remote Similarity 0.5769 NPC143516
Remote Similarity 0.5766 NPC82963
Remote Similarity 0.5765 NPC174652
Remote Similarity 0.5765 NPC263485
Remote Similarity 0.5765 NPC229160
Remote Similarity 0.5765 NPC25316
Remote Similarity 0.5764 NPC476950
Remote Similarity 0.576 NPC3371
Remote Similarity 0.575 NPC471638
Remote Similarity 0.5739 NPC8981
Remote Similarity 0.5735 NPC118202
Remote Similarity 0.5735 NPC33742
Remote Similarity 0.5733 NPC89489
Remote Similarity 0.5725 NPC474804
Remote Similarity 0.5725 NPC311737
Remote Similarity 0.5725 NPC130898
Remote Similarity 0.5725 NPC274089
Remote Similarity 0.5725 NPC474973
Remote Similarity 0.5725 NPC191215
Remote Similarity 0.5725 NPC38458
Remote Similarity 0.5714 NPC302169
Remote Similarity 0.5702 NPC12429
Remote Similarity 0.5693 NPC37302
Remote Similarity 0.5693 NPC303370
Remote Similarity 0.5692 NPC275467
Remote Similarity 0.5691 NPC245259
Remote Similarity 0.569 NPC195713
Remote Similarity 0.5678 NPC474088
Remote Similarity 0.5676 NPC130655
Remote Similarity 0.5662 NPC1986
Remote Similarity 0.5662 NPC474544
Remote Similarity 0.5659 NPC318154
Remote Similarity 0.5656 NPC2751
Remote Similarity 0.5656 NPC470877
Remote Similarity 0.5652 NPC299367
Remote Similarity 0.5652 NPC285926
Remote Similarity 0.5652 NPC14672
Remote Similarity 0.5652 NPC147957
Remote Similarity 0.5652 NPC315276
Remote Similarity 0.5649 NPC474559
Remote Similarity 0.5641 NPC231986
Remote Similarity 0.5639 NPC24101
Remote Similarity 0.5639 NPC77294
Remote Similarity 0.5639 NPC96224
Remote Similarity 0.5639 NPC473676
Remote Similarity 0.5625 NPC275104
Remote Similarity 0.5625 NPC244738
Remote Similarity 0.5621 NPC468984
Remote Similarity 0.5612 NPC254088
Remote Similarity 0.561 NPC78041
Remote Similarity 0.561 NPC471307
Remote Similarity 0.561 NPC74936
Remote Similarity 0.561 NPC141139
Remote Similarity 0.561 NPC121872
Remote Similarity 0.561 NPC209764
Remote Similarity 0.561 NPC159178
Remote Similarity 0.561 NPC78154
Remote Similarity 0.5602 NPC475920

Drug Structure

External Identifiers

TTD   DNC003628
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9932718
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  399.11
ALogP  1.301
MLogP  2.89
XLogP  5.731
HDA  5
HBD  2
Rotatable Bonds  10
TPSA  121.96
RO5 Violation  1