Drug Information

Drug ID:  NPD5866
Drug Name:  
Molecular Formula:  C24H24N2O5
Canonical SMILES:  COc1ccccc1OC(=O)CN=C(Cc1ccc(n1C)C(=O)c1ccc(cc1)C)O
Standard InCHI:  InChI=1S/C24H24N2O5/c1-16-8-10-17(11-9-16)24(29)19-13-12-18(26(19)2)14-22(27)25-15-23(28)31-21-7-5-4-6-20(21)30-3/h4-13H,14-15H2,1-3H3,(H,25,27)
Standard InCHIKey:  CWJNMKKMGIAGDK-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5866

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 0.8066 NPC54066
Intermediate Similarity 0.8049 NPC472287
Intermediate Similarity 0.8049 NPC472286
Intermediate Similarity 0.7783 NPC236668
Intermediate Similarity 0.7746 NPC146976
Intermediate Similarity 0.7707 NPC472284
Intermediate Similarity 0.7692 NPC129897
Intermediate Similarity 0.7607 NPC318068
Intermediate Similarity 0.7606 NPC146418
Intermediate Similarity 0.7512 NPC241025
Intermediate Similarity 0.75 NPC321428
Intermediate Similarity 0.7489 NPC194740
Intermediate Similarity 0.7489 NPC477589
Intermediate Similarity 0.7489 NPC477587
Intermediate Similarity 0.7442 NPC87413
Intermediate Similarity 0.7434 NPC22481
Intermediate Similarity 0.7426 NPC295158
Intermediate Similarity 0.7424 NPC477590
Intermediate Similarity 0.7424 NPC477586
Intermediate Similarity 0.7424 NPC477585
Intermediate Similarity 0.7424 NPC477588
Intermediate Similarity 0.7421 NPC210434
Intermediate Similarity 0.7391 NPC210296
Intermediate Similarity 0.7378 NPC278525
Intermediate Similarity 0.7378 NPC24019
Intermediate Similarity 0.7368 NPC108342
Intermediate Similarity 0.7352 NPC246658
Intermediate Similarity 0.7343 NPC230403
Intermediate Similarity 0.7336 NPC4687
Intermediate Similarity 0.7336 NPC189903
Intermediate Similarity 0.7336 NPC182907
Intermediate Similarity 0.733 NPC472099
Intermediate Similarity 0.733 NPC323969
Intermediate Similarity 0.7328 NPC316224
Intermediate Similarity 0.7327 NPC472098
Intermediate Similarity 0.7319 NPC165964
Intermediate Similarity 0.7318 NPC184408
Intermediate Similarity 0.7294 NPC232225
Intermediate Similarity 0.729 NPC300156
Intermediate Similarity 0.7277 NPC317572
Intermediate Similarity 0.7261 NPC15801
Intermediate Similarity 0.726 NPC50562
Intermediate Similarity 0.7256 NPC193238
Intermediate Similarity 0.7252 NPC174760
Intermediate Similarity 0.7249 NPC253675
Intermediate Similarity 0.7248 NPC264176
Intermediate Similarity 0.7241 NPC119134
Intermediate Similarity 0.7238 NPC473814
Intermediate Similarity 0.7238 NPC78767
Intermediate Similarity 0.7234 NPC161801
Intermediate Similarity 0.7229 NPC166722
Intermediate Similarity 0.7227 NPC148183
Intermediate Similarity 0.7227 NPC67658
Intermediate Similarity 0.7227 NPC152768
Intermediate Similarity 0.7225 NPC93390
Intermediate Similarity 0.7222 NPC39679
Intermediate Similarity 0.722 NPC121069
Intermediate Similarity 0.722 NPC280799
Intermediate Similarity 0.7215 NPC183537
Intermediate Similarity 0.7215 NPC39500
Intermediate Similarity 0.7207 NPC168209
Intermediate Similarity 0.7205 NPC329631
Intermediate Similarity 0.7204 NPC127085
Intermediate Similarity 0.7202 NPC220337
Intermediate Similarity 0.7198 NPC41501
Intermediate Similarity 0.7197 NPC85879
Intermediate Similarity 0.7197 NPC53255
Intermediate Similarity 0.7195 NPC169402
Intermediate Similarity 0.7195 NPC312645
Intermediate Similarity 0.7188 NPC216612
Intermediate Similarity 0.7182 NPC477979
Intermediate Similarity 0.7181 NPC246381
Intermediate Similarity 0.7181 NPC274640
Intermediate Similarity 0.7179 NPC15406
Intermediate Similarity 0.7175 NPC128115
Intermediate Similarity 0.7174 NPC90875
Intermediate Similarity 0.7174 NPC208898
Intermediate Similarity 0.7172 NPC470894
Intermediate Similarity 0.717 NPC123395
Intermediate Similarity 0.7167 NPC13603
Intermediate Similarity 0.7167 NPC475844
Intermediate Similarity 0.7163 NPC210256
Intermediate Similarity 0.7162 NPC473186
Intermediate Similarity 0.7162 NPC233334
Intermediate Similarity 0.7162 NPC196718
Intermediate Similarity 0.7156 NPC314633
Intermediate Similarity 0.7149 NPC124313
Intermediate Similarity 0.7143 NPC77878
Intermediate Similarity 0.7137 NPC84164
Intermediate Similarity 0.7137 NPC258048
Intermediate Similarity 0.7137 NPC207283
Intermediate Similarity 0.7136 NPC204385
Intermediate Similarity 0.7136 NPC194040
Intermediate Similarity 0.7125 NPC326930
Intermediate Similarity 0.7125 NPC475301
Intermediate Similarity 0.7119 NPC107123
Intermediate Similarity 0.7118 NPC260434
Intermediate Similarity 0.7114 NPC312872
Intermediate Similarity 0.7111 NPC243633
Intermediate Similarity 0.7111 NPC175150
Intermediate Similarity 0.7111 NPC144452
Intermediate Similarity 0.7104 NPC116238
Intermediate Similarity 0.71 NPC39370
Intermediate Similarity 0.7098 NPC150239
Intermediate Similarity 0.7097 NPC249583
Intermediate Similarity 0.709 NPC328928
Intermediate Similarity 0.7087 NPC102593
Intermediate Similarity 0.7085 NPC303658
Intermediate Similarity 0.708 NPC322482
Intermediate Similarity 0.708 NPC94842
Intermediate Similarity 0.7078 NPC124086
Intermediate Similarity 0.7078 NPC269367
Intermediate Similarity 0.7078 NPC470020
Intermediate Similarity 0.707 NPC295898
Intermediate Similarity 0.707 NPC57398
Intermediate Similarity 0.7067 NPC198503
Intermediate Similarity 0.7059 NPC89508
Intermediate Similarity 0.7056 NPC172222
Intermediate Similarity 0.7056 NPC477019
Intermediate Similarity 0.7054 NPC315804
Intermediate Similarity 0.7054 NPC313804
Intermediate Similarity 0.7051 NPC45190
Intermediate Similarity 0.7048 NPC195268
Intermediate Similarity 0.7048 NPC133140
Intermediate Similarity 0.7045 NPC187501
Intermediate Similarity 0.7043 NPC476999
Intermediate Similarity 0.7039 NPC320394
Intermediate Similarity 0.7039 NPC476995
Intermediate Similarity 0.7039 NPC207851
Intermediate Similarity 0.7034 NPC188400
Intermediate Similarity 0.7027 NPC118228
Intermediate Similarity 0.7024 NPC206201
Intermediate Similarity 0.7023 NPC471944
Intermediate Similarity 0.7021 NPC49672
Intermediate Similarity 0.7021 NPC148889
Intermediate Similarity 0.7019 NPC206186
Intermediate Similarity 0.7018 NPC470018
Intermediate Similarity 0.7018 NPC53344
Intermediate Similarity 0.7013 NPC471004
Intermediate Similarity 0.7009 NPC247803
Intermediate Similarity 0.7009 NPC96321
Intermediate Similarity 0.7009 NPC174576
Intermediate Similarity 0.7009 NPC473041
Intermediate Similarity 0.7008 NPC191489
Intermediate Similarity 0.7008 NPC473833
Intermediate Similarity 0.7004 NPC470042
Intermediate Similarity 0.7004 NPC122436
Intermediate Similarity 0.7 NPC290689
Remote Similarity 0.6996 NPC322064
Remote Similarity 0.6996 NPC36405
Remote Similarity 0.6996 NPC3207
Remote Similarity 0.6995 NPC74153
Remote Similarity 0.6991 NPC60621
Remote Similarity 0.699 NPC159125
Remote Similarity 0.6987 NPC186351
Remote Similarity 0.6987 NPC270515
Remote Similarity 0.6987 NPC478078
Remote Similarity 0.6983 NPC478045
Remote Similarity 0.6983 NPC472435
Remote Similarity 0.6982 NPC74562
Remote Similarity 0.6982 NPC316181
Remote Similarity 0.6982 NPC151781
Remote Similarity 0.6982 NPC266931
Remote Similarity 0.6981 NPC135950
Remote Similarity 0.6975 NPC475533
Remote Similarity 0.6974 NPC21638
Remote Similarity 0.697 NPC217176
Remote Similarity 0.697 NPC474688
Remote Similarity 0.697 NPC177404
Remote Similarity 0.6966 NPC184680
Remote Similarity 0.6964 NPC100734
Remote Similarity 0.6964 NPC315634
Remote Similarity 0.6964 NPC88923
Remote Similarity 0.6959 NPC475774
Remote Similarity 0.6955 NPC325297
Remote Similarity 0.6955 NPC478083
Remote Similarity 0.6955 NPC61038
Remote Similarity 0.6953 NPC182222
Remote Similarity 0.6952 NPC144381
Remote Similarity 0.6951 NPC16066
Remote Similarity 0.6951 NPC239763
Remote Similarity 0.6951 NPC190401
Remote Similarity 0.6951 NPC471978
Remote Similarity 0.695 NPC41717
Remote Similarity 0.6947 NPC225279
Remote Similarity 0.6947 NPC14686
Remote Similarity 0.6946 NPC475315
Remote Similarity 0.6946 NPC324619
Remote Similarity 0.6941 NPC313189
Remote Similarity 0.694 NPC474192
Remote Similarity 0.694 NPC475720
Remote Similarity 0.6937 NPC118940
Remote Similarity 0.6937 NPC296482
Remote Similarity 0.6937 NPC53069
Remote Similarity 0.6937 NPC474428
Remote Similarity 0.6937 NPC202768
Remote Similarity 0.6937 NPC308137
Remote Similarity 0.6937 NPC202605
Remote Similarity 0.6937 NPC310211
Remote Similarity 0.6937 NPC112206

Drug Structure

External Identifiers

TTD   DIB002824
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  420.17
ALogP  0.1022
MLogP  3.33
XLogP  5.087
HDA  5
HBD  1
Rotatable Bonds  13
TPSA  90.12
RO5 Violation  1