Drug Information

Drug ID:  NPD6716
Drug Name:  ONO-4053
Molecular Formula:  C27H23FN2O5
Canonical SMILES:  Fc1ccc2c(c1)O[C@@H](CN2C)COc1ccc(cc1)C(=O)n1c(C)cc2c1cccc2C(=O)O
Standard InCHI:  InChI=1S/C27H23FN2O5/c1-16-12-22-21(27(32)33)4-3-5-23(22)30(16)26(31)17-6-9-19(10-7-17)34-15-20-14-29(2)24-11-8-18(28)13-25(24)35-20/h3-13,20H,14-15H2,1-2H3,(H,32,33)/t20-/m0/s1
Standard InCHIKey:  SGTBZFCOXGUQSB-FQEVSTJZSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6716

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 0.8162 NPC475844
Intermediate Similarity 0.806 NPC329631
Intermediate Similarity 0.7974 NPC474688
Intermediate Similarity 0.7821 NPC474701
Intermediate Similarity 0.7811 NPC274640
Intermediate Similarity 0.7725 NPC470018
Intermediate Similarity 0.7718 NPC291609
Intermediate Similarity 0.7702 NPC129897
Intermediate Similarity 0.7686 NPC208522
Intermediate Similarity 0.7676 NPC124300
Intermediate Similarity 0.7672 NPC144452
Intermediate Similarity 0.7649 NPC132385
Intermediate Similarity 0.7647 NPC253675
Intermediate Similarity 0.7634 NPC472286
Intermediate Similarity 0.7634 NPC472287
Intermediate Similarity 0.7592 NPC270515
Intermediate Similarity 0.7588 NPC264176
Intermediate Similarity 0.7586 NPC128115
Intermediate Similarity 0.7586 NPC472099
Intermediate Similarity 0.7582 NPC310618
Intermediate Similarity 0.7573 NPC39370
Intermediate Similarity 0.7564 NPC51388
Intermediate Similarity 0.7563 NPC473186
Intermediate Similarity 0.7563 NPC49547
Intermediate Similarity 0.755 NPC318068
Intermediate Similarity 0.7542 NPC74575
Intermediate Similarity 0.7542 NPC470017
Intermediate Similarity 0.7532 NPC21638
Intermediate Similarity 0.7532 NPC473449
Intermediate Similarity 0.753 NPC67401
Intermediate Similarity 0.7521 NPC41501
Intermediate Similarity 0.7511 NPC472098
Intermediate Similarity 0.7511 NPC225279
Intermediate Similarity 0.751 NPC184680
Intermediate Similarity 0.75 NPC184408
Intermediate Similarity 0.7479 NPC280799
Intermediate Similarity 0.7479 NPC474183
Intermediate Similarity 0.7479 NPC470785
Intermediate Similarity 0.7467 NPC87413
Intermediate Similarity 0.746 NPC191489
Intermediate Similarity 0.746 NPC137353
Intermediate Similarity 0.7458 NPC97746
Intermediate Similarity 0.7451 NPC227824
Intermediate Similarity 0.7449 NPC475816
Intermediate Similarity 0.744 NPC472435
Intermediate Similarity 0.7439 NPC58209
Intermediate Similarity 0.7437 NPC194740
Intermediate Similarity 0.7424 NPC470020
Intermediate Similarity 0.7419 NPC165964
Intermediate Similarity 0.7415 NPC205372
Intermediate Similarity 0.7414 NPC152768
Intermediate Similarity 0.7414 NPC148183
Intermediate Similarity 0.7412 NPC88923
Intermediate Similarity 0.7412 NPC315634
Intermediate Similarity 0.7412 NPC100734
Intermediate Similarity 0.7409 NPC161801
Intermediate Similarity 0.7407 NPC470784
Intermediate Similarity 0.7391 NPC146418
Intermediate Similarity 0.7388 NPC72905
Intermediate Similarity 0.7366 NPC6786
Intermediate Similarity 0.7366 NPC470022
Intermediate Similarity 0.7364 NPC66777
Intermediate Similarity 0.7358 NPC188400
Intermediate Similarity 0.7358 NPC160100
Intermediate Similarity 0.7352 NPC472436
Intermediate Similarity 0.735 NPC131885
Intermediate Similarity 0.7348 NPC269367
Intermediate Similarity 0.7344 NPC475720
Intermediate Similarity 0.7344 NPC474192
Intermediate Similarity 0.7339 NPC194040
Intermediate Similarity 0.7328 NPC236668
Intermediate Similarity 0.7328 NPC39500
Intermediate Similarity 0.7321 NPC472284
Intermediate Similarity 0.732 NPC133609
Intermediate Similarity 0.7319 NPC298436
Intermediate Similarity 0.7317 NPC166712
Intermediate Similarity 0.7314 NPC473105
Intermediate Similarity 0.7313 NPC207971
Intermediate Similarity 0.7311 NPC179287
Intermediate Similarity 0.7308 NPC312645
Intermediate Similarity 0.7304 NPC469589
Intermediate Similarity 0.7301 NPC470586
Intermediate Similarity 0.7297 NPC101312
Intermediate Similarity 0.7296 NPC146976
Intermediate Similarity 0.7295 NPC476995
Intermediate Similarity 0.7293 NPC321428
Intermediate Similarity 0.7293 NPC193238
Intermediate Similarity 0.7293 NPC4687
Intermediate Similarity 0.7292 NPC471762
Intermediate Similarity 0.7291 NPC189079
Intermediate Similarity 0.7288 NPC174760
Intermediate Similarity 0.7288 NPC323969
Intermediate Similarity 0.7287 NPC142385
Intermediate Similarity 0.7284 NPC34770
Intermediate Similarity 0.7281 NPC268077
Intermediate Similarity 0.7277 NPC303658
Intermediate Similarity 0.7276 NPC210296
Intermediate Similarity 0.7276 NPC99891
Intermediate Similarity 0.7262 NPC244543
Intermediate Similarity 0.7261 NPC39679
Intermediate Similarity 0.7253 NPC151781
Intermediate Similarity 0.7253 NPC316181
Intermediate Similarity 0.7253 NPC74562
Intermediate Similarity 0.725 NPC257851
Intermediate Similarity 0.7249 NPC314855
Intermediate Similarity 0.7249 NPC313345
Intermediate Similarity 0.7249 NPC313796
Intermediate Similarity 0.7249 NPC315638
Intermediate Similarity 0.7246 NPC208084
Intermediate Similarity 0.7244 NPC102008
Intermediate Similarity 0.7243 NPC172222
Intermediate Similarity 0.7243 NPC22481
Intermediate Similarity 0.7234 NPC293151
Intermediate Similarity 0.7231 NPC476999
Intermediate Similarity 0.7227 NPC216612
Intermediate Similarity 0.7227 NPC210434
Intermediate Similarity 0.7222 NPC118228
Intermediate Similarity 0.7222 NPC16066
Intermediate Similarity 0.722 NPC476997
Intermediate Similarity 0.722 NPC311906
Intermediate Similarity 0.722 NPC230403
Intermediate Similarity 0.7217 NPC314297
Intermediate Similarity 0.7217 NPC315545
Intermediate Similarity 0.7217 NPC53344
Intermediate Similarity 0.7216 NPC284685
Intermediate Similarity 0.7215 NPC150239
Intermediate Similarity 0.7212 NPC280714
Intermediate Similarity 0.7211 NPC203373
Intermediate Similarity 0.7203 NPC473041
Intermediate Similarity 0.7197 NPC279589
Intermediate Similarity 0.7194 NPC329982
Intermediate Similarity 0.719 NPC476998
Intermediate Similarity 0.719 NPC278525
Intermediate Similarity 0.719 NPC24019
Intermediate Similarity 0.719 NPC476996
Intermediate Similarity 0.7189 NPC472434
Intermediate Similarity 0.7188 NPC89549
Intermediate Similarity 0.7185 NPC60621
Intermediate Similarity 0.7185 NPC198503
Intermediate Similarity 0.7184 NPC108342
Intermediate Similarity 0.7179 NPC89508
Intermediate Similarity 0.7179 NPC250448
Intermediate Similarity 0.7178 NPC157931
Intermediate Similarity 0.7178 NPC140296
Intermediate Similarity 0.7176 NPC258048
Intermediate Similarity 0.7174 NPC300156
Intermediate Similarity 0.7173 NPC288987
Intermediate Similarity 0.7172 NPC323198
Intermediate Similarity 0.7172 NPC323752
Intermediate Similarity 0.7172 NPC284888
Intermediate Similarity 0.717 NPC45048
Intermediate Similarity 0.7167 NPC187501
Intermediate Similarity 0.7165 NPC303374
Intermediate Similarity 0.7161 NPC169402
Intermediate Similarity 0.7161 NPC305984
Intermediate Similarity 0.716 NPC217176
Intermediate Similarity 0.7154 NPC189903
Intermediate Similarity 0.7154 NPC182907
Intermediate Similarity 0.7154 NPC285343
Intermediate Similarity 0.7154 NPC472061
Intermediate Similarity 0.7149 NPC75179
Intermediate Similarity 0.7149 NPC476994
Intermediate Similarity 0.7149 NPC208364
Intermediate Similarity 0.7143 NPC132642
Intermediate Similarity 0.7143 NPC249583
Intermediate Similarity 0.7137 NPC24370
Intermediate Similarity 0.7137 NPC5374
Intermediate Similarity 0.7137 NPC319232
Intermediate Similarity 0.7132 NPC230683
Intermediate Similarity 0.7131 NPC107836
Intermediate Similarity 0.7131 NPC247803
Intermediate Similarity 0.7131 NPC96321
Intermediate Similarity 0.713 NPC314648
Intermediate Similarity 0.7124 NPC314834
Intermediate Similarity 0.7121 NPC185197
Intermediate Similarity 0.7118 NPC295898
Intermediate Similarity 0.7115 NPC473188
Intermediate Similarity 0.7115 NPC473800
Intermediate Similarity 0.7115 NPC183537
Intermediate Similarity 0.7114 NPC473187
Intermediate Similarity 0.7112 NPC470931
Intermediate Similarity 0.7112 NPC287208
Intermediate Similarity 0.7107 NPC304307
Intermediate Similarity 0.7107 NPC118559
Intermediate Similarity 0.7107 NPC473185
Intermediate Similarity 0.7107 NPC34580
Intermediate Similarity 0.7107 NPC124920
Intermediate Similarity 0.7107 NPC478078
Intermediate Similarity 0.7106 NPC469592
Intermediate Similarity 0.7106 NPC232225
Intermediate Similarity 0.7106 NPC471080
Intermediate Similarity 0.71 NPC472111
Intermediate Similarity 0.7089 NPC246658
Intermediate Similarity 0.7088 NPC478009
Intermediate Similarity 0.7087 NPC317572
Intermediate Similarity 0.7087 NPC475774
Intermediate Similarity 0.7085 NPC477589
Intermediate Similarity 0.7085 NPC477587
Intermediate Similarity 0.7085 NPC15801
Intermediate Similarity 0.7083 NPC220851

Drug Structure

External Identifiers

TTD   DIB006558
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  474.16
ALogP  -0.1753
MLogP  3.55
XLogP  5.197
HDA  5
HBD  1
Rotatable Bonds  10
TPSA  81
RO5 Violation  1