Drug Information

Drug ID:  NPD4514
Drug Name:  Mirabegron
Molecular Formula:  C21H24N4O2S
Canonical SMILES:  O=C(Cc1csc(=N)[nH]1)Nc1ccc(cc1)CCNC[C@@H](c1ccccc1)O
Standard InCHI:  InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1
Standard InCHIKey:  PBAPPPCECJKMCM-IBGZPJMESA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD4514

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 0.7134 NPC470824
Remote Similarity 0.6708 NPC476687
Remote Similarity 0.6708 NPC476689
Remote Similarity 0.6708 NPC476685
Remote Similarity 0.6707 NPC287358
Remote Similarity 0.6687 NPC226662
Remote Similarity 0.6647 NPC472241
Remote Similarity 0.6645 NPC326232
Remote Similarity 0.6608 NPC300596
Remote Similarity 0.6608 NPC237649
Remote Similarity 0.6587 NPC43477
Remote Similarity 0.6573 NPC113056
Remote Similarity 0.6573 NPC189116
Remote Similarity 0.6573 NPC138293
Remote Similarity 0.6557 NPC475607
Remote Similarity 0.6554 NPC309531
Remote Similarity 0.6554 NPC472102
Remote Similarity 0.6552 NPC471132
Remote Similarity 0.655 NPC254798
Remote Similarity 0.6541 NPC474479
Remote Similarity 0.6529 NPC472242
Remote Similarity 0.6527 NPC242933
Remote Similarity 0.6524 NPC184437
Remote Similarity 0.6522 NPC474081
Remote Similarity 0.6517 NPC476231
Remote Similarity 0.6517 NPC88970
Remote Similarity 0.6503 NPC475594
Remote Similarity 0.6497 NPC471122
Remote Similarity 0.6486 NPC474041
Remote Similarity 0.6486 NPC475761
Remote Similarity 0.6482 NPC225400
Remote Similarity 0.648 NPC292143
Remote Similarity 0.648 NPC139506
Remote Similarity 0.6453 NPC13470
Remote Similarity 0.645 NPC470786
Remote Similarity 0.645 NPC471155
Remote Similarity 0.645 NPC472538
Remote Similarity 0.6444 NPC471130
Remote Similarity 0.644 NPC471195
Remote Similarity 0.644 NPC471196
Remote Similarity 0.6437 NPC314223
Remote Similarity 0.6429 NPC472243
Remote Similarity 0.6424 NPC253476
Remote Similarity 0.6418 NPC270241
Remote Similarity 0.6413 NPC470548
Remote Similarity 0.6413 NPC328611
Remote Similarity 0.6413 NPC248862
Remote Similarity 0.6409 NPC182131
Remote Similarity 0.6398 NPC182057
Remote Similarity 0.6398 NPC131450
Remote Similarity 0.6398 NPC147298
Remote Similarity 0.6374 NPC472103
Remote Similarity 0.6359 NPC472540
Remote Similarity 0.6359 NPC472539
Remote Similarity 0.6359 NPC470787
Remote Similarity 0.6354 NPC471124
Remote Similarity 0.6351 NPC147000
Remote Similarity 0.6351 NPC150254
Remote Similarity 0.6351 NPC226778
Remote Similarity 0.6351 NPC304761
Remote Similarity 0.6344 NPC14849
Remote Similarity 0.6337 NPC470491
Remote Similarity 0.6333 NPC85651
Remote Similarity 0.6331 NPC204156
Remote Similarity 0.6327 NPC472542
Remote Similarity 0.6327 NPC327226
Remote Similarity 0.6327 NPC472541
Remote Similarity 0.6325 NPC474473
Remote Similarity 0.6324 NPC17698
Remote Similarity 0.6323 NPC101139
Remote Similarity 0.6296 NPC250476
Remote Similarity 0.6294 NPC168861
Remote Similarity 0.6294 NPC186284
Remote Similarity 0.6294 NPC22082
Remote Similarity 0.629 NPC129624
Remote Similarity 0.6284 NPC280022
Remote Similarity 0.6282 NPC147957
Remote Similarity 0.6278 NPC68650
Remote Similarity 0.6272 NPC214988
Remote Similarity 0.627 NPC34508
Remote Similarity 0.6263 NPC302235
Remote Similarity 0.625 NPC473815
Remote Similarity 0.6244 NPC316282
Remote Similarity 0.6243 NPC472117
Remote Similarity 0.6243 NPC191863
Remote Similarity 0.6243 NPC289776
Remote Similarity 0.6243 NPC133470
Remote Similarity 0.6223 NPC475094
Remote Similarity 0.6222 NPC114806
Remote Similarity 0.6221 NPC471680
Remote Similarity 0.6219 NPC477179
Remote Similarity 0.6211 NPC328683
Remote Similarity 0.6211 NPC477159
Remote Similarity 0.6211 NPC283130
Remote Similarity 0.6209 NPC476118
Remote Similarity 0.6207 NPC264589
Remote Similarity 0.6207 NPC146370
Remote Similarity 0.6207 NPC324445
Remote Similarity 0.6201 NPC172937
Remote Similarity 0.6201 NPC94167
Remote Similarity 0.6199 NPC468984
Remote Similarity 0.6199 NPC2823
Remote Similarity 0.6196 NPC33507
Remote Similarity 0.6196 NPC315388
Remote Similarity 0.619 NPC475685
Remote Similarity 0.619 NPC153554
Remote Similarity 0.6188 NPC477178
Remote Similarity 0.6188 NPC477180
Remote Similarity 0.6188 NPC477181
Remote Similarity 0.6188 NPC254850
Remote Similarity 0.6185 NPC311330
Remote Similarity 0.6183 NPC475532
Remote Similarity 0.6178 NPC2933
Remote Similarity 0.6171 NPC212799
Remote Similarity 0.6167 NPC24617
Remote Similarity 0.6158 NPC477174
Remote Similarity 0.6158 NPC470490
Remote Similarity 0.6158 NPC477173
Remote Similarity 0.6154 NPC237227
Remote Similarity 0.6154 NPC286871
Remote Similarity 0.6154 NPC176983
Remote Similarity 0.615 NPC165285
Remote Similarity 0.6149 NPC311658
Remote Similarity 0.6146 NPC259626
Remote Similarity 0.6145 NPC314098
Remote Similarity 0.6145 NPC231382
Remote Similarity 0.6142 NPC477638
Remote Similarity 0.6142 NPC477632
Remote Similarity 0.6139 NPC295548
Remote Similarity 0.6138 NPC97526
Remote Similarity 0.6138 NPC119652
Remote Similarity 0.6138 NPC270009
Remote Similarity 0.6131 NPC267237
Remote Similarity 0.6127 NPC470488
Remote Similarity 0.6126 NPC470317
Remote Similarity 0.6126 NPC256288
Remote Similarity 0.6121 NPC469666
Remote Similarity 0.612 NPC313757
Remote Similarity 0.612 NPC328270
Remote Similarity 0.6117 NPC475359
Remote Similarity 0.6117 NPC471743
Remote Similarity 0.6117 NPC191817
Remote Similarity 0.6111 NPC329295
Remote Similarity 0.6111 NPC315257
Remote Similarity 0.6108 NPC470971
Remote Similarity 0.6105 NPC470301
Remote Similarity 0.6102 NPC318086
Remote Similarity 0.6098 NPC322433
Remote Similarity 0.6098 NPC471945
Remote Similarity 0.6098 NPC285192
Remote Similarity 0.6098 NPC471950
Remote Similarity 0.6098 NPC475259
Remote Similarity 0.6095 NPC151706
Remote Similarity 0.6095 NPC476102
Remote Similarity 0.6095 NPC293377
Remote Similarity 0.6095 NPC260045
Remote Similarity 0.6095 NPC76785
Remote Similarity 0.6095 NPC79386
Remote Similarity 0.6095 NPC9687
Remote Similarity 0.6095 NPC79465
Remote Similarity 0.6095 NPC474787
Remote Similarity 0.6095 NPC475598
Remote Similarity 0.6095 NPC118099
Remote Similarity 0.6095 NPC173295
Remote Similarity 0.6095 NPC90194
Remote Similarity 0.6095 NPC471197
Remote Similarity 0.6095 NPC474855
Remote Similarity 0.6095 NPC475318
Remote Similarity 0.6095 NPC273907
Remote Similarity 0.6095 NPC474811
Remote Similarity 0.6095 NPC49577
Remote Similarity 0.6087 NPC273830
Remote Similarity 0.6084 NPC472245
Remote Similarity 0.6082 NPC319645
Remote Similarity 0.6077 NPC469428
Remote Similarity 0.6073 NPC192270
Remote Similarity 0.6068 NPC471951
Remote Similarity 0.6068 NPC471946
Remote Similarity 0.6066 NPC472101
Remote Similarity 0.6066 NPC248601
Remote Similarity 0.6066 NPC472120
Remote Similarity 0.6066 NPC471198
Remote Similarity 0.6059 NPC159589
Remote Similarity 0.6057 NPC477556
Remote Similarity 0.6054 NPC472115
Remote Similarity 0.6054 NPC278887
Remote Similarity 0.6054 NPC472114
Remote Similarity 0.6053 NPC321211
Remote Similarity 0.6051 NPC284706
Remote Similarity 0.6051 NPC18890
Remote Similarity 0.6047 NPC150712
Remote Similarity 0.6047 NPC315051
Remote Similarity 0.6044 NPC469243
Remote Similarity 0.6044 NPC36495
Remote Similarity 0.6044 NPC154478
Remote Similarity 0.604 NPC228400
Remote Similarity 0.604 NPC214200
Remote Similarity 0.604 NPC300183
Remote Similarity 0.6039 NPC65855
Remote Similarity 0.6039 NPC292758

Drug Structure

External Identifiers

TTD   DNAP001695
DrugBank   DB08893
ChEMBL   CHEMBL2095212
IUPHAR/BPS   7445
PharmaGKB  
KEGG Drug   D09535
PubChem CID   9865528
ChEBI   65349
CAS Number  223673-61-8

Drug Properties

Molecular Weight  396.16
ALogP  -1.1199
MLogP  3
XLogP  5.129
HDA  6
HBD  5
Rotatable Bonds  11
TPSA  122.54
RO5 Violation  1