Drug Information

Drug ID:  NPD4958
Drug Name:  
Molecular Formula:  C22H22N4O5
Canonical SMILES:  COc1cnc(c2c1c(c[nH]2)C(=O)C(=O)N1CCN(CC1)C(=O)c1ccccc1)OC
Standard InCHI:  InChI=1S/C22H22N4O5/c1-30-16-13-24-20(31-2)18-17(16)15(12-23-18)19(27)22(29)26-10-8-25(9-11-26)21(28)14-6-4-3-5-7-14/h3-7,12-13,23H,8-11H2,1-2H3
Standard InCHIKey:  DBPMWRYLTBNCCE-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4958

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 0.8465 NPC148889
Intermediate Similarity 0.827 NPC53534
Intermediate Similarity 0.814 NPC152620
Intermediate Similarity 0.8117 NPC323969
Intermediate Similarity 0.8079 NPC196718
Intermediate Similarity 0.806 NPC101350
Intermediate Similarity 0.8035 NPC260434
Intermediate Similarity 0.8017 NPC235685
Intermediate Similarity 0.8009 NPC122436
Intermediate Similarity 0.8 NPC102593
Intermediate Similarity 0.7911 NPC288987
Intermediate Similarity 0.786 NPC258048
Intermediate Similarity 0.7854 NPC182222
Intermediate Similarity 0.7783 NPC287208
Intermediate Similarity 0.7759 NPC26543
Intermediate Similarity 0.766 NPC141053
Intermediate Similarity 0.7645 NPC63971
Intermediate Similarity 0.7645 NPC91868
Intermediate Similarity 0.7626 NPC19872
Intermediate Similarity 0.7597 NPC478078
Intermediate Similarity 0.7595 NPC477549
Intermediate Similarity 0.7577 NPC477979
Intermediate Similarity 0.7576 NPC216612
Intermediate Similarity 0.7566 NPC26679
Intermediate Similarity 0.7564 NPC66777
Intermediate Similarity 0.7564 NPC314954
Intermediate Similarity 0.7545 NPC266249
Intermediate Similarity 0.7544 NPC322064
Intermediate Similarity 0.7532 NPC60621
Intermediate Similarity 0.7521 NPC257851
Intermediate Similarity 0.7511 NPC27041
Intermediate Similarity 0.7511 NPC305984
Intermediate Similarity 0.7511 NPC329631
Intermediate Similarity 0.7511 NPC185782
Intermediate Similarity 0.749 NPC240384
Intermediate Similarity 0.7489 NPC118940
Intermediate Similarity 0.7489 NPC194740
Intermediate Similarity 0.7478 NPC123839
Intermediate Similarity 0.7468 NPC207686
Intermediate Similarity 0.7434 NPC174672
Intermediate Similarity 0.7415 NPC471762
Intermediate Similarity 0.7398 NPC165964
Intermediate Similarity 0.7395 NPC469554
Intermediate Similarity 0.7395 NPC49547
Intermediate Similarity 0.7391 NPC148183
Intermediate Similarity 0.7391 NPC152768
Intermediate Similarity 0.7388 NPC161801
Intermediate Similarity 0.7373 NPC157931
Intermediate Similarity 0.7371 NPC269270
Intermediate Similarity 0.7366 NPC476138
Intermediate Similarity 0.7366 NPC245816
Intermediate Similarity 0.7357 NPC174758
Intermediate Similarity 0.7344 NPC184680
Intermediate Similarity 0.7339 NPC14686
Intermediate Similarity 0.7336 NPC142385
Intermediate Similarity 0.7333 NPC472259
Intermediate Similarity 0.7333 NPC132539
Intermediate Similarity 0.733 NPC267928
Intermediate Similarity 0.7322 NPC101543
Intermediate Similarity 0.7319 NPC229893
Intermediate Similarity 0.7316 NPC8022
Intermediate Similarity 0.7316 NPC470799
Intermediate Similarity 0.7314 NPC470785
Intermediate Similarity 0.7313 NPC82548
Intermediate Similarity 0.7296 NPC168209
Intermediate Similarity 0.7295 NPC72905
Intermediate Similarity 0.729 NPC196449
Intermediate Similarity 0.729 NPC314222
Intermediate Similarity 0.7289 NPC317701
Intermediate Similarity 0.7265 NPC276657
Intermediate Similarity 0.7265 NPC103361
Intermediate Similarity 0.7261 NPC39370
Intermediate Similarity 0.7249 NPC167860
Intermediate Similarity 0.7249 NPC123976
Intermediate Similarity 0.7246 NPC322482
Intermediate Similarity 0.7243 NPC470784
Intermediate Similarity 0.7229 NPC137353
Intermediate Similarity 0.7229 NPC476287
Intermediate Similarity 0.7227 NPC186351
Intermediate Similarity 0.7227 NPC74575
Intermediate Similarity 0.7218 NPC270515
Intermediate Similarity 0.7215 NPC21638
Intermediate Similarity 0.7211 NPC472435
Intermediate Similarity 0.7207 NPC102592
Intermediate Similarity 0.7207 NPC79356
Intermediate Similarity 0.7203 NPC175150
Intermediate Similarity 0.7203 NPC243633
Intermediate Similarity 0.7202 NPC15801
Intermediate Similarity 0.72 NPC232727
Intermediate Similarity 0.7198 NPC146976
Intermediate Similarity 0.7197 NPC311906
Intermediate Similarity 0.7195 NPC316224
Intermediate Similarity 0.7191 NPC472099
Intermediate Similarity 0.7185 NPC470018
Intermediate Similarity 0.7179 NPC303658
Intermediate Similarity 0.7178 NPC473186
Intermediate Similarity 0.7171 NPC244543
Intermediate Similarity 0.7167 NPC274982
Intermediate Similarity 0.7166 NPC208522
Intermediate Similarity 0.7156 NPC176538
Intermediate Similarity 0.7155 NPC236668
Intermediate Similarity 0.7155 NPC221100
Intermediate Similarity 0.7155 NPC234078
Intermediate Similarity 0.7149 NPC193267
Intermediate Similarity 0.7149 NPC472064
Intermediate Similarity 0.7149 NPC74360
Intermediate Similarity 0.7149 NPC213530
Intermediate Similarity 0.7137 NPC178858
Intermediate Similarity 0.7126 NPC75179
Intermediate Similarity 0.7126 NPC472436
Intermediate Similarity 0.7119 NPC253675
Intermediate Similarity 0.7117 NPC84853
Intermediate Similarity 0.7117 NPC198673
Intermediate Similarity 0.7115 NPC478083
Intermediate Similarity 0.7113 NPC24370
Intermediate Similarity 0.7113 NPC319232
Intermediate Similarity 0.7112 NPC110182
Intermediate Similarity 0.7107 NPC200553
Intermediate Similarity 0.7107 NPC279189
Intermediate Similarity 0.7097 NPC472434
Intermediate Similarity 0.7094 NPC36405
Intermediate Similarity 0.7093 NPC472069
Intermediate Similarity 0.7093 NPC472062
Intermediate Similarity 0.7093 NPC472063
Intermediate Similarity 0.7085 NPC135950
Intermediate Similarity 0.7082 NPC132385
Intermediate Similarity 0.7082 NPC39500
Intermediate Similarity 0.7076 NPC315804
Intermediate Similarity 0.7076 NPC313804
Intermediate Similarity 0.7075 NPC303374
Intermediate Similarity 0.7069 NPC146418
Intermediate Similarity 0.7067 NPC168911
Intermediate Similarity 0.7066 NPC474688
Intermediate Similarity 0.7064 NPC312645
Intermediate Similarity 0.7059 NPC74619
Intermediate Similarity 0.7059 NPC324091
Intermediate Similarity 0.7056 NPC472070
Intermediate Similarity 0.7039 NPC264176
Intermediate Similarity 0.7035 NPC187558
Intermediate Similarity 0.7035 NPC284338
Intermediate Similarity 0.7035 NPC81535
Intermediate Similarity 0.7034 NPC131885
Intermediate Similarity 0.7032 NPC311282
Intermediate Similarity 0.7027 NPC138370
Intermediate Similarity 0.7026 NPC470020
Intermediate Similarity 0.7025 NPC326363
Intermediate Similarity 0.702 NPC162002
Intermediate Similarity 0.7017 NPC310118
Intermediate Similarity 0.7009 NPC89508
Intermediate Similarity 0.7008 NPC172222
Intermediate Similarity 0.7008 NPC323752
Intermediate Similarity 0.7004 NPC208084
Remote Similarity 0.6996 NPC187501
Remote Similarity 0.6992 NPC472061
Remote Similarity 0.6991 NPC239954
Remote Similarity 0.6987 NPC144452
Remote Similarity 0.6987 NPC220851
Remote Similarity 0.6986 NPC477003
Remote Similarity 0.6982 NPC469489
Remote Similarity 0.698 NPC325976
Remote Similarity 0.698 NPC174489
Remote Similarity 0.697 NPC270918
Remote Similarity 0.6966 NPC219087
Remote Similarity 0.6966 NPC472098
Remote Similarity 0.6964 NPC473821
Remote Similarity 0.6962 NPC184408
Remote Similarity 0.696 NPC78609
Remote Similarity 0.696 NPC123395
Remote Similarity 0.6957 NPC285558
Remote Similarity 0.6951 NPC476460
Remote Similarity 0.6948 NPC473312
Remote Similarity 0.6947 NPC74153
Remote Similarity 0.6947 NPC106824
Remote Similarity 0.6943 NPC295898
Remote Similarity 0.6943 NPC57398
Remote Similarity 0.6942 NPC476491
Remote Similarity 0.6942 NPC110151
Remote Similarity 0.694 NPC171787
Remote Similarity 0.6933 NPC93390
Remote Similarity 0.6926 NPC472065
Remote Similarity 0.6926 NPC238457
Remote Similarity 0.6923 NPC26641
Remote Similarity 0.6923 NPC470022
Remote Similarity 0.6923 NPC184225
Remote Similarity 0.692 NPC472285
Remote Similarity 0.6914 NPC246381
Remote Similarity 0.6914 NPC274640
Remote Similarity 0.6911 NPC97902
Remote Similarity 0.691 NPC61038
Remote Similarity 0.6908 NPC475844
Remote Similarity 0.6907 NPC50562
Remote Similarity 0.6904 NPC225279
Remote Similarity 0.6897 NPC321428
Remote Similarity 0.6897 NPC183777
Remote Similarity 0.6895 NPC474183
Remote Similarity 0.6895 NPC161887
Remote Similarity 0.6895 NPC191415
Remote Similarity 0.6891 NPC264285
Remote Similarity 0.689 NPC473800
Remote Similarity 0.6889 NPC326422

Drug Structure

External Identifiers

TTD   DCL001105
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   507806
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  422.16
ALogP  -2.011
MLogP  2.89
XLogP  1.885
HDA  7
HBD  1
Rotatable Bonds  9
TPSA  104.83
RO5 Violation  0