Drug Information

Drug ID:  NPD963
Drug Name:  imitrodast
Molecular Formula:  C13H12N2O2S
Canonical SMILES:  [O-]C(=O)C1=Cc2c(CC1)cc(s2)Cn1cncc1
Standard InCHI:  InChI=1S/C13H12N2O2S/c16-13(17)10-2-1-9-5-11(18-12(9)6-10)7-15-4-3-14-8-15/h3-6,8H,1-2,7H2,(H,16,17)/p-1
Standard InCHIKey:  KRBSZXUPPSXPAN-UHFFFAOYSA-M
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD963

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
Remote Similarity 0.6537 NPC54537
Remote Similarity 0.625 NPC477420
Remote Similarity 0.625 NPC477418
Remote Similarity 0.6204 NPC282247
Remote Similarity 0.6161 NPC75498
Remote Similarity 0.6132 NPC257511
Remote Similarity 0.6121 NPC116555
Remote Similarity 0.6111 NPC54981
Remote Similarity 0.6085 NPC143325
Remote Similarity 0.6082 NPC475920
Remote Similarity 0.6077 NPC474916
Remote Similarity 0.6064 NPC469975
Remote Similarity 0.6043 NPC282531
Remote Similarity 0.6038 NPC57398
Remote Similarity 0.6033 NPC41982
Remote Similarity 0.601 NPC239660
Remote Similarity 0.601 NPC317054
Remote Similarity 0.601 NPC106235
Remote Similarity 0.5991 NPC469308
Remote Similarity 0.599 NPC161143
Remote Similarity 0.5972 NPC71238
Remote Similarity 0.5963 NPC242923
Remote Similarity 0.5952 NPC272483
Remote Similarity 0.5951 NPC133782
Remote Similarity 0.5951 NPC144474
Remote Similarity 0.5951 NPC527
Remote Similarity 0.5939 NPC91895
Remote Similarity 0.5931 NPC476341
Remote Similarity 0.5915 NPC171393
Remote Similarity 0.5915 NPC39092
Remote Similarity 0.5915 NPC295452
Remote Similarity 0.5901 NPC267811
Remote Similarity 0.5895 NPC116622
Remote Similarity 0.5882 NPC285923
Remote Similarity 0.5877 NPC323244
Remote Similarity 0.5854 NPC101676
Remote Similarity 0.5852 NPC156003
Remote Similarity 0.5848 NPC308906
Remote Similarity 0.5845 NPC472289
Remote Similarity 0.5838 NPC41717
Remote Similarity 0.5833 NPC473376
Remote Similarity 0.5825 NPC62749
Remote Similarity 0.5812 NPC472260
Remote Similarity 0.5796 NPC74619
Remote Similarity 0.5785 NPC62995
Remote Similarity 0.5776 NPC328924
Remote Similarity 0.5771 NPC469938
Remote Similarity 0.5764 NPC265710
Remote Similarity 0.5761 NPC65408
Remote Similarity 0.5759 NPC238945
Remote Similarity 0.5758 NPC56233
Remote Similarity 0.5758 NPC69843
Remote Similarity 0.5748 NPC81535
Remote Similarity 0.5744 NPC293487
Remote Similarity 0.5735 NPC16659
Remote Similarity 0.5734 NPC238457
Remote Similarity 0.5729 NPC78020
Remote Similarity 0.5714 NPC84827
Remote Similarity 0.5714 NPC14113
Remote Similarity 0.5714 NPC473380
Remote Similarity 0.5714 NPC240088
Remote Similarity 0.5714 NPC177996
Remote Similarity 0.5714 NPC147983
Remote Similarity 0.5714 NPC145885
Remote Similarity 0.5708 NPC202812
Remote Similarity 0.57 NPC282103
Remote Similarity 0.57 NPC477118
Remote Similarity 0.5693 NPC110500
Remote Similarity 0.5693 NPC149155
Remote Similarity 0.5693 NPC469529
Remote Similarity 0.5693 NPC203468
Remote Similarity 0.5689 NPC12100
Remote Similarity 0.5682 NPC266249
Remote Similarity 0.5673 NPC477120
Remote Similarity 0.5668 NPC150447
Remote Similarity 0.5665 NPC267885
Remote Similarity 0.5659 NPC24864
Remote Similarity 0.5657 NPC478182
Remote Similarity 0.5652 NPC46895
Remote Similarity 0.565 NPC118940
Remote Similarity 0.5642 NPC138562
Remote Similarity 0.5637 NPC64436
Remote Similarity 0.5631 NPC123839
Remote Similarity 0.5628 NPC322488
Remote Similarity 0.5628 NPC67288
Remote Similarity 0.5628 NPC63109
Remote Similarity 0.5625 NPC54744
Remote Similarity 0.5622 NPC32534
Remote Similarity 0.5619 NPC321708
Remote Similarity 0.5612 NPC124276
Remote Similarity 0.561 NPC283219
Remote Similarity 0.561 NPC248041
Remote Similarity 0.561 NPC126709
Remote Similarity 0.5607 NPC300139
Remote Similarity 0.5607 NPC233431
Remote Similarity 0.5606 NPC478185
Remote Similarity 0.56 NPC478183

Drug Structure

External Identifiers

TTD   DIB014304
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  259.05
ALogP  0.0948
MLogP  2.34
XLogP  0.937
HDA  4
HBD  0
Rotatable Bonds  4
TPSA  86.19
RO5 Violation  0