Drug Information

Drug ID:  NPD7126
Drug Name:  umespirone
Molecular Formula:  C28H40N4O5
Canonical SMILES:  CCCCN1C(=O)C2C(=O)N(C(=O)C(C1=O)C2(C)C)CCCCN1CCN(CC1)c1ccccc1OC
Standard InCHI:  InChI=1S/C28H40N4O5/c1-5-6-14-31-24(33)22-26(35)32(27(36)23(25(31)34)28(22,2)3)15-10-9-13-29-16-18-30(19-17-29)20-11-7-8-12-21(20)37-4/h7-8,11-12,22-23H,5-6,9-10,13-19H2,1-4H3
Standard InCHIKey:  BXNRTMZZILHVNJ-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7126

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 0.7427 NPC301163
Intermediate Similarity 0.7097 NPC21425
Intermediate Similarity 0.7065 NPC314659
Intermediate Similarity 0.7021 NPC473569
Intermediate Similarity 0.7011 NPC197335
Intermediate Similarity 0.7 NPC471648
Remote Similarity 0.6959 NPC67904
Remote Similarity 0.6959 NPC138830
Remote Similarity 0.6952 NPC87391
Remote Similarity 0.6947 NPC473004
Remote Similarity 0.6943 NPC100863
Remote Similarity 0.6805 NPC476462
Remote Similarity 0.6776 NPC73280
Remote Similarity 0.6765 NPC168750
Remote Similarity 0.6726 NPC476475
Remote Similarity 0.6725 NPC260601
Remote Similarity 0.672 NPC473007
Remote Similarity 0.6717 NPC473005
Remote Similarity 0.6716 NPC473006
Remote Similarity 0.6701 NPC230313
Remote Similarity 0.6684 NPC262725
Remote Similarity 0.6667 NPC174629
Remote Similarity 0.6667 NPC473008
Remote Similarity 0.6667 NPC223242
Remote Similarity 0.6648 NPC472114
Remote Similarity 0.6648 NPC472115
Remote Similarity 0.6647 NPC9373
Remote Similarity 0.6629 NPC315257
Remote Similarity 0.6617 NPC246140
Remote Similarity 0.6617 NPC195787
Remote Similarity 0.6612 NPC33507
Remote Similarity 0.6605 NPC139373
Remote Similarity 0.6598 NPC204970
Remote Similarity 0.6596 NPC166169
Remote Similarity 0.6588 NPC204156
Remote Similarity 0.6585 NPC159815
Remote Similarity 0.6575 NPC289776
Remote Similarity 0.6575 NPC133470
Remote Similarity 0.6575 NPC191863
Remote Similarity 0.6571 NPC324081
Remote Similarity 0.6564 NPC250476
Remote Similarity 0.6564 NPC470485
Remote Similarity 0.6561 NPC270301
Remote Similarity 0.6552 NPC329567
Remote Similarity 0.6552 NPC330683
Remote Similarity 0.6548 NPC161804
Remote Similarity 0.6537 NPC82541
Remote Similarity 0.6533 NPC127178
Remote Similarity 0.6531 NPC198401
Remote Similarity 0.6519 NPC93653
Remote Similarity 0.6515 NPC132874
Remote Similarity 0.6515 NPC138615
Remote Similarity 0.6515 NPC265642
Remote Similarity 0.6515 NPC218733
Remote Similarity 0.6509 NPC138365
Remote Similarity 0.6506 NPC231382
Remote Similarity 0.6488 NPC266425
Remote Similarity 0.6485 NPC470484
Remote Similarity 0.6485 NPC473422
Remote Similarity 0.6484 NPC131977
Remote Similarity 0.648 NPC203972
Remote Similarity 0.6474 NPC308197
Remote Similarity 0.6474 NPC116096
Remote Similarity 0.6468 NPC311357
Remote Similarity 0.6464 NPC471122
Remote Similarity 0.6462 NPC470483
Remote Similarity 0.6455 NPC301501
Remote Similarity 0.645 NPC29650
Remote Similarity 0.6447 NPC243626
Remote Similarity 0.6439 NPC477160
Remote Similarity 0.6432 NPC71124
Remote Similarity 0.6432 NPC112937
Remote Similarity 0.6429 NPC77777
Remote Similarity 0.6425 NPC469450
Remote Similarity 0.6425 NPC470481
Remote Similarity 0.6425 NPC470482
Remote Similarity 0.6422 NPC478075
Remote Similarity 0.6413 NPC299582
Remote Similarity 0.6413 NPC471124
Remote Similarity 0.6411 NPC234772
Remote Similarity 0.6402 NPC220560
Remote Similarity 0.6398 NPC288110
Remote Similarity 0.6384 NPC242000
Remote Similarity 0.6378 NPC22476
Remote Similarity 0.6372 NPC476436
Remote Similarity 0.6368 NPC469452
Remote Similarity 0.6368 NPC318525
Remote Similarity 0.6368 NPC10653
Remote Similarity 0.6368 NPC469451
Remote Similarity 0.6354 NPC471649
Remote Similarity 0.6349 NPC290069
Remote Similarity 0.6346 NPC10732
Remote Similarity 0.6344 NPC186617
Remote Similarity 0.6333 NPC478076
Remote Similarity 0.6324 NPC268077
Remote Similarity 0.6324 NPC254700
Remote Similarity 0.6321 NPC222046
Remote Similarity 0.6321 NPC302235
Remote Similarity 0.6319 NPC319320
Remote Similarity 0.6319 NPC287757
Remote Similarity 0.6319 NPC113946
Remote Similarity 0.6318 NPC5374
Remote Similarity 0.6313 NPC74216
Remote Similarity 0.6313 NPC311906
Remote Similarity 0.6313 NPC471825
Remote Similarity 0.6311 NPC329932
Remote Similarity 0.6308 NPC250960
Remote Similarity 0.6308 NPC71539
Remote Similarity 0.6298 NPC471532
Remote Similarity 0.6296 NPC266994
Remote Similarity 0.6294 NPC28510
Remote Similarity 0.6293 NPC477161
Remote Similarity 0.6283 NPC287152
Remote Similarity 0.6275 NPC207971
Remote Similarity 0.6271 NPC189908
Remote Similarity 0.627 NPC472923
Remote Similarity 0.6269 NPC98197
Remote Similarity 0.6268 NPC127996
Remote Similarity 0.6267 NPC257851
Remote Similarity 0.6267 NPC471513
Remote Similarity 0.6263 NPC473432
Remote Similarity 0.6257 NPC471651
Remote Similarity 0.6256 NPC469732
Remote Similarity 0.6244 NPC45389
Remote Similarity 0.6243 NPC251212
Remote Similarity 0.6243 NPC139085
Remote Similarity 0.6243 NPC476425
Remote Similarity 0.6243 NPC214626
Remote Similarity 0.6237 NPC472106
Remote Similarity 0.6236 NPC254798
Remote Similarity 0.6231 NPC254957
Remote Similarity 0.6227 NPC476429
Remote Similarity 0.6226 NPC305984
Remote Similarity 0.6225 NPC474077
Remote Similarity 0.6225 NPC1464
Remote Similarity 0.6223 NPC471568
Remote Similarity 0.6223 NPC473693
Remote Similarity 0.6218 NPC472163
Remote Similarity 0.6216 NPC257763
Remote Similarity 0.6205 NPC102760
Remote Similarity 0.6203 NPC471652
Remote Similarity 0.6203 NPC473502
Remote Similarity 0.6195 NPC41216
Remote Similarity 0.6195 NPC473460
Remote Similarity 0.6193 NPC217294
Remote Similarity 0.6193 NPC473458
Remote Similarity 0.619 NPC264176
Remote Similarity 0.6186 NPC46259
Remote Similarity 0.6175 NPC122886
Remote Similarity 0.6175 NPC115588
Remote Similarity 0.6172 NPC476651
Remote Similarity 0.6168 NPC475609
Remote Similarity 0.6166 NPC222524
Remote Similarity 0.6166 NPC70092
Remote Similarity 0.6166 NPC85613
Remote Similarity 0.6162 NPC320064
Remote Similarity 0.6158 NPC307640
Remote Similarity 0.6154 NPC283079
Remote Similarity 0.615 NPC24954
Remote Similarity 0.615 NPC70172
Remote Similarity 0.6146 NPC285941
Remote Similarity 0.6141 NPC187022
Remote Similarity 0.6141 NPC80129
Remote Similarity 0.6139 NPC162440
Remote Similarity 0.6138 NPC469915
Remote Similarity 0.6136 NPC477397
Remote Similarity 0.6134 NPC288305
Remote Similarity 0.6133 NPC243756
Remote Similarity 0.6132 NPC66191
Remote Similarity 0.6132 NPC316297
Remote Similarity 0.6132 NPC314817
Remote Similarity 0.6131 NPC218323
Remote Similarity 0.6129 NPC230942
Remote Similarity 0.6129 NPC472101
Remote Similarity 0.6129 NPC315498
Remote Similarity 0.6129 NPC472120
Remote Similarity 0.6117 NPC279527
Remote Similarity 0.6117 NPC214960
Remote Similarity 0.6117 NPC314861
Remote Similarity 0.6114 NPC472098
Remote Similarity 0.6108 NPC57512
Remote Similarity 0.6106 NPC316403
Remote Similarity 0.6106 NPC308943
Remote Similarity 0.6105 NPC471604
Remote Similarity 0.6105 NPC85482
Remote Similarity 0.6105 NPC297584
Remote Similarity 0.6103 NPC471531
Remote Similarity 0.6103 NPC152768
Remote Similarity 0.6103 NPC148183
Remote Similarity 0.6101 NPC231924
Remote Similarity 0.6099 NPC160113
Remote Similarity 0.6099 NPC476220
Remote Similarity 0.6098 NPC471489
Remote Similarity 0.6096 NPC118511
Remote Similarity 0.6094 NPC476441
Remote Similarity 0.6093 NPC17565
Remote Similarity 0.6093 NPC219397
Remote Similarity 0.6089 NPC471647
Remote Similarity 0.6089 NPC471646
Remote Similarity 0.6087 NPC274291

Drug Structure

External Identifiers

TTD   DIB010017
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  512.30
ALogP  -1.9367
MLogP  3.55
XLogP  2.3
HDA  8
HBD  0
Rotatable Bonds  14
TPSA  90.47
RO5 Violation  0