Drug Information

Drug ID:  NPD3328
Drug Name:  Tetomilast
Molecular Formula:  C19H18N2O4S
Canonical SMILES:  CCOc1cc(ccc1OCC)c1scc(n1)c1cccc(n1)C(=O)O
Standard InCHI:  InChI=1S/C19H18N2O4S/c1-3-24-16-9-8-12(10-17(16)25-4-2)18-21-15(11-26-18)13-6-5-7-14(20-13)19(22)23/h5-11H,3-4H2,1-2H3,(H,22,23)
Standard InCHIKey:  XDBHURGONHZNJF-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD3328

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 0.7351 NPC315411
Intermediate Similarity 0.7331 NPC312645
Intermediate Similarity 0.7316 NPC321428
Intermediate Similarity 0.7311 NPC54066
Intermediate Similarity 0.7302 NPC165964
Intermediate Similarity 0.7296 NPC315061
Intermediate Similarity 0.7248 NPC215837
Intermediate Similarity 0.7205 NPC473800
Intermediate Similarity 0.7203 NPC89508
Intermediate Similarity 0.7168 NPC230403
Intermediate Similarity 0.7131 NPC236668
Intermediate Similarity 0.7123 NPC470900
Intermediate Similarity 0.7101 NPC146976
Intermediate Similarity 0.7098 NPC238242
Intermediate Similarity 0.7057 NPC473639
Intermediate Similarity 0.7045 NPC260434
Intermediate Similarity 0.7038 NPC129897
Intermediate Similarity 0.7021 NPC244741
Remote Similarity 0.6979 NPC472287
Remote Similarity 0.6979 NPC472286
Remote Similarity 0.6969 NPC188400
Remote Similarity 0.6969 NPC291609
Remote Similarity 0.6967 NPC478141
Remote Similarity 0.6966 NPC165599
Remote Similarity 0.6962 NPC318068
Remote Similarity 0.6957 NPC475844
Remote Similarity 0.6946 NPC251036
Remote Similarity 0.6943 NPC227824
Remote Similarity 0.6932 NPC57453
Remote Similarity 0.6929 NPC124300
Remote Similarity 0.6926 NPC141454
Remote Similarity 0.6914 NPC58209
Remote Similarity 0.6908 NPC217176
Remote Similarity 0.6902 NPC160100
Remote Similarity 0.6895 NPC274640
Remote Similarity 0.6894 NPC140284
Remote Similarity 0.6894 NPC75609
Remote Similarity 0.6894 NPC223427
Remote Similarity 0.6891 NPC14877
Remote Similarity 0.6891 NPC145178
Remote Similarity 0.6891 NPC475350
Remote Similarity 0.6891 NPC325297
Remote Similarity 0.689 NPC148889
Remote Similarity 0.6872 NPC184408
Remote Similarity 0.687 NPC258048
Remote Similarity 0.6864 NPC132539
Remote Similarity 0.6858 NPC216507
Remote Similarity 0.6858 NPC470901
Remote Similarity 0.685 NPC41501
Remote Similarity 0.6848 NPC310618
Remote Similarity 0.6835 NPC115282
Remote Similarity 0.6833 NPC87413
Remote Similarity 0.683 NPC249662
Remote Similarity 0.6828 NPC194040
Remote Similarity 0.6825 NPC34770
Remote Similarity 0.6824 NPC210296
Remote Similarity 0.6818 NPC477979
Remote Similarity 0.6816 NPC323969
Remote Similarity 0.6815 NPC314254
Remote Similarity 0.6815 NPC313966
Remote Similarity 0.6812 NPC144381
Remote Similarity 0.6803 NPC174576
Remote Similarity 0.6802 NPC122436
Remote Similarity 0.6802 NPC312872
Remote Similarity 0.6797 NPC166712
Remote Similarity 0.6795 NPC280714
Remote Similarity 0.6789 NPC60621
Remote Similarity 0.6786 NPC22481
Remote Similarity 0.6784 NPC168922
Remote Similarity 0.678 NPC57398
Remote Similarity 0.6774 NPC97746
Remote Similarity 0.6773 NPC474688
Remote Similarity 0.6765 NPC300156
Remote Similarity 0.6761 NPC210434
Remote Similarity 0.6761 NPC144452
Remote Similarity 0.676 NPC194740
Remote Similarity 0.6759 NPC182222
Remote Similarity 0.6758 NPC49672
Remote Similarity 0.6757 NPC161801
Remote Similarity 0.6755 NPC191489
Remote Similarity 0.6754 NPC204385
Remote Similarity 0.6752 NPC472284
Remote Similarity 0.6748 NPC472099
Remote Similarity 0.6737 NPC470586
Remote Similarity 0.6736 NPC193238
Remote Similarity 0.6736 NPC118940
Remote Similarity 0.6736 NPC203168
Remote Similarity 0.6736 NPC472098
Remote Similarity 0.6734 NPC51388
Remote Similarity 0.6734 NPC205372
Remote Similarity 0.6733 NPC278525
Remote Similarity 0.6733 NPC24019
Remote Similarity 0.6732 NPC108342
Remote Similarity 0.6726 NPC206201
Remote Similarity 0.6722 NPC219664
Remote Similarity 0.6721 NPC280799
Remote Similarity 0.6708 NPC39500
Remote Similarity 0.6707 NPC179287
Remote Similarity 0.6706 NPC189903
Remote Similarity 0.6706 NPC182907
Remote Similarity 0.6706 NPC474701
Remote Similarity 0.6706 NPC15801
Remote Similarity 0.6706 NPC476995
Remote Similarity 0.6705 NPC316224
Remote Similarity 0.6705 NPC208364
Remote Similarity 0.6694 NPC146418
Remote Similarity 0.6693 NPC208898
Remote Similarity 0.6681 NPC317572
Remote Similarity 0.668 NPC128115
Remote Similarity 0.668 NPC174760
Remote Similarity 0.668 NPC16066
Remote Similarity 0.668 NPC118228
Remote Similarity 0.668 NPC101350
Remote Similarity 0.6679 NPC473188
Remote Similarity 0.6679 NPC316110
Remote Similarity 0.6679 NPC315893
Remote Similarity 0.6679 NPC183537
Remote Similarity 0.6679 NPC313587
Remote Similarity 0.6667 NPC4687
Remote Similarity 0.6667 NPC314633
Remote Similarity 0.6667 NPC91868
Remote Similarity 0.6667 NPC63971
Remote Similarity 0.6654 NPC477588
Remote Similarity 0.6654 NPC329631
Remote Similarity 0.6654 NPC477590
Remote Similarity 0.6654 NPC88923
Remote Similarity 0.6654 NPC315634
Remote Similarity 0.6654 NPC100734
Remote Similarity 0.6654 NPC470889
Remote Similarity 0.6654 NPC477585
Remote Similarity 0.6654 NPC477586
Remote Similarity 0.6653 NPC269367
Remote Similarity 0.6641 NPC203373
Remote Similarity 0.6641 NPC235685
Remote Similarity 0.6641 NPC15406
Remote Similarity 0.6641 NPC51854
Remote Similarity 0.664 NPC476999
Remote Similarity 0.664 NPC298436
Remote Similarity 0.6639 NPC316181
Remote Similarity 0.6639 NPC39679
Remote Similarity 0.6639 NPC74562
Remote Similarity 0.6639 NPC476287
Remote Similarity 0.6639 NPC151781
Remote Similarity 0.6631 NPC197881
Remote Similarity 0.6628 NPC1608
Remote Similarity 0.6628 NPC119134
Remote Similarity 0.6627 NPC253675
Remote Similarity 0.6627 NPC476997
Remote Similarity 0.6627 NPC246381
Remote Similarity 0.6625 NPC45190
Remote Similarity 0.6621 NPC322644
Remote Similarity 0.6618 NPC101312
Remote Similarity 0.6616 NPC181081
Remote Similarity 0.6616 NPC67401
Remote Similarity 0.6616 NPC77878
Remote Similarity 0.6615 NPC166722
Remote Similarity 0.6614 NPC477516
Remote Similarity 0.6614 NPC475196
Remote Similarity 0.6613 NPC225279
Remote Similarity 0.6613 NPC150239
Remote Similarity 0.6611 NPC476098
Remote Similarity 0.6608 NPC168486
Remote Similarity 0.6608 NPC222592
Remote Similarity 0.6604 NPC472435
Remote Similarity 0.6603 NPC9729
Remote Similarity 0.6603 NPC173250
Remote Similarity 0.6602 NPC272549
Remote Similarity 0.6601 NPC476996
Remote Similarity 0.6601 NPC476998
Remote Similarity 0.6599 NPC131885
Remote Similarity 0.6598 NPC315545
Remote Similarity 0.6598 NPC53344
Remote Similarity 0.6598 NPC314297
Remote Similarity 0.6598 NPC264176
Remote Similarity 0.6592 NPC284685
Remote Similarity 0.6585 NPC322064
Remote Similarity 0.6585 NPC152768
Remote Similarity 0.6585 NPC148183
Remote Similarity 0.6584 NPC123839
Remote Similarity 0.6583 NPC472259
Remote Similarity 0.6582 NPC18487
Remote Similarity 0.6576 NPC477589
Remote Similarity 0.6576 NPC6786
Remote Similarity 0.6576 NPC477587
Remote Similarity 0.6576 NPC184680
Remote Similarity 0.6573 NPC288987
Remote Similarity 0.6573 NPC208084
Remote Similarity 0.6571 NPC266931
Remote Similarity 0.657 NPC82548
Remote Similarity 0.6569 NPC199277
Remote Similarity 0.6569 NPC135887
Remote Similarity 0.6569 NPC66815
Remote Similarity 0.6567 NPC89549
Remote Similarity 0.6565 NPC241025
Remote Similarity 0.6564 NPC99891
Remote Similarity 0.6562 NPC90875
Remote Similarity 0.6561 NPC476994
Remote Similarity 0.656 NPC280272
Remote Similarity 0.6559 NPC169402
Remote Similarity 0.6557 NPC187501

Drug Structure

External Identifiers

TTD   DNCL002822
DrugBank   DB05298
ChEMBL   CHEMBL332750
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   3025803
ChEBI  
CAS Number  145739-56-6

Drug Properties

Molecular Weight  370.10
ALogP  0.748
MLogP  2.78
XLogP  3.993
HDA  4
HBD  1
Rotatable Bonds  10
TPSA  109.78
RO5 Violation  0