Drug Information

Drug ID:  NPD1224
Drug Name:  Bms-863233
Molecular Formula:  C14H12ClN3O2.ClH
Canonical SMILES:  Clc1ccc2c(c1)c1nc(nc(c1o2)O)C1CCCN1.Cl
Standard InCHI:  InChI=1S/C14H12ClN3O2.ClH/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9;/h3-4,6,9,16H,1-2,5H2,(H,17,18,19);1H
Standard InCHIKey:  UNDKJUKLBNARIZ-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1224

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 0.7368 NPC258048
Intermediate Similarity 0.7338 NPC165964
Intermediate Similarity 0.7235 NPC9729
Intermediate Similarity 0.7208 NPC51854
Remote Similarity 0.6861 NPC63109
Remote Similarity 0.6857 NPC473639
Remote Similarity 0.6836 NPC48317
Remote Similarity 0.6836 NPC74619
Remote Similarity 0.6792 NPC35042
Remote Similarity 0.6768 NPC160666
Remote Similarity 0.6704 NPC240384
Remote Similarity 0.6692 NPC208898
Remote Similarity 0.668 NPC50511
Remote Similarity 0.6642 NPC119006
Remote Similarity 0.6629 NPC182222
Remote Similarity 0.6617 NPC196718
Remote Similarity 0.6617 NPC102593
Remote Similarity 0.6607 NPC215837
Remote Similarity 0.6599 NPC116701
Remote Similarity 0.6591 NPC187145
Remote Similarity 0.6582 NPC472067
Remote Similarity 0.6582 NPC472066
Remote Similarity 0.6582 NPC472031
Remote Similarity 0.6569 NPC161801
Remote Similarity 0.6551 NPC77101
Remote Similarity 0.6531 NPC41501
Remote Similarity 0.6507 NPC148889
Remote Similarity 0.6504 NPC471762
Remote Similarity 0.6504 NPC66777
Remote Similarity 0.6498 NPC56271
Remote Similarity 0.6484 NPC171393
Remote Similarity 0.6484 NPC295452
Remote Similarity 0.6477 NPC94842
Remote Similarity 0.6477 NPC314633
Remote Similarity 0.6469 NPC9482
Remote Similarity 0.6455 NPC260434
Remote Similarity 0.645 NPC250178
Remote Similarity 0.6449 NPC472068
Remote Similarity 0.6448 NPC232225
Remote Similarity 0.6444 NPC152620
Remote Similarity 0.6442 NPC194740
Remote Similarity 0.6439 NPC220851
Remote Similarity 0.6429 NPC303374
Remote Similarity 0.6426 NPC63971
Remote Similarity 0.6426 NPC91868
Remote Similarity 0.6415 NPC122436
Remote Similarity 0.6407 NPC329631
Remote Similarity 0.6406 NPC53534
Remote Similarity 0.6404 NPC257851
Remote Similarity 0.6404 NPC157931
Remote Similarity 0.64 NPC316224
Remote Similarity 0.6397 NPC235685
Remote Similarity 0.6388 NPC288987
Remote Similarity 0.6374 NPC101350
Remote Similarity 0.6374 NPC223189
Remote Similarity 0.6371 NPC146418
Remote Similarity 0.637 NPC172355
Remote Similarity 0.6364 NPC323969
Remote Similarity 0.6361 NPC196449
Remote Similarity 0.6361 NPC314222
Remote Similarity 0.6341 NPC160100
Remote Similarity 0.6337 NPC184680
Remote Similarity 0.6336 NPC62995
Remote Similarity 0.632 NPC246381
Remote Similarity 0.6316 NPC169716
Remote Similarity 0.6314 NPC470785
Remote Similarity 0.629 NPC230805
Remote Similarity 0.6287 NPC179896
Remote Similarity 0.6287 NPC323198
Remote Similarity 0.6279 NPC321428
Remote Similarity 0.6274 NPC322064
Remote Similarity 0.6269 NPC471615
Remote Similarity 0.6265 NPC472259
Remote Similarity 0.6263 NPC473188
Remote Similarity 0.6255 NPC470784
Remote Similarity 0.625 NPC207686
Remote Similarity 0.625 NPC27041
Remote Similarity 0.6246 NPC129897
Remote Similarity 0.6245 NPC144114
Remote Similarity 0.6232 NPC477585
Remote Similarity 0.6232 NPC477588
Remote Similarity 0.6232 NPC477586
Remote Similarity 0.6232 NPC477590
Remote Similarity 0.6219 NPC244543
Remote Similarity 0.6216 NPC270918
Remote Similarity 0.6215 NPC469961
Remote Similarity 0.6215 NPC132385
Remote Similarity 0.6206 NPC67401
Remote Similarity 0.6202 NPC132539
Remote Similarity 0.6201 NPC78609
Remote Similarity 0.6199 NPC237978
Remote Similarity 0.6198 NPC89508
Remote Similarity 0.6189 NPC312645
Remote Similarity 0.6179 NPC178858
Remote Similarity 0.6178 NPC472287
Remote Similarity 0.6178 NPC472286
Remote Similarity 0.6171 NPC130570
Remote Similarity 0.6171 NPC205372
Remote Similarity 0.6167 NPC315411
Remote Similarity 0.6165 NPC477806
Remote Similarity 0.6165 NPC291609
Remote Similarity 0.6165 NPC477805
Remote Similarity 0.6165 NPC477796
Remote Similarity 0.6165 NPC303658
Remote Similarity 0.6165 NPC184408
Remote Similarity 0.6165 NPC477795
Remote Similarity 0.6162 NPC192712
Remote Similarity 0.6162 NPC478078
Remote Similarity 0.6159 NPC477587
Remote Similarity 0.6159 NPC477589
Remote Similarity 0.6151 NPC49672
Remote Similarity 0.6149 NPC315499
Remote Similarity 0.6148 NPC35761
Remote Similarity 0.6148 NPC473800
Remote Similarity 0.6148 NPC179287
Remote Similarity 0.6134 NPC216612
Remote Similarity 0.6132 NPC150447
Remote Similarity 0.6132 NPC208060
Remote Similarity 0.6132 NPC216369
Remote Similarity 0.613 NPC41382
Remote Similarity 0.6129 NPC124300
Remote Similarity 0.6126 NPC230403
Remote Similarity 0.6126 NPC315061
Remote Similarity 0.6125 NPC209981
Remote Similarity 0.6121 NPC58209
Remote Similarity 0.6119 NPC128115
Remote Similarity 0.6119 NPC276657
Remote Similarity 0.6117 NPC227824
Remote Similarity 0.6113 NPC477891
Remote Similarity 0.6113 NPC134637
Remote Similarity 0.6111 NPC229893
Remote Similarity 0.6109 NPC101312
Remote Similarity 0.6105 NPC247803
Remote Similarity 0.6101 NPC15801
Remote Similarity 0.61 NPC476098
Remote Similarity 0.6096 NPC472289
Remote Similarity 0.6095 NPC267853
Remote Similarity 0.6095 NPC315062
Remote Similarity 0.6092 NPC243850
Remote Similarity 0.609 NPC470799
Remote Similarity 0.609 NPC148183
Remote Similarity 0.609 NPC152768
Remote Similarity 0.609 NPC8022
Remote Similarity 0.6089 NPC97746
Remote Similarity 0.6087 NPC34770
Remote Similarity 0.6082 NPC74360
Remote Similarity 0.6079 NPC30540
Remote Similarity 0.6074 NPC478141
Remote Similarity 0.6074 NPC278874
Remote Similarity 0.6073 NPC244897
Remote Similarity 0.6071 NPC207620
Remote Similarity 0.6069 NPC116555
Remote Similarity 0.6067 NPC305984
Remote Similarity 0.6065 NPC473187
Remote Similarity 0.6064 NPC107123
Remote Similarity 0.6064 NPC310618
Remote Similarity 0.6061 NPC87413
Remote Similarity 0.6061 NPC220337
Remote Similarity 0.6059 NPC472099
Remote Similarity 0.6059 NPC150239
Remote Similarity 0.6055 NPC185197
Remote Similarity 0.6055 NPC89549
Remote Similarity 0.6053 NPC477979
Remote Similarity 0.6052 NPC322482
Remote Similarity 0.6051 NPC172222
Remote Similarity 0.605 NPC208364
Remote Similarity 0.6049 NPC314882
Remote Similarity 0.6046 NPC325297
Remote Similarity 0.6045 NPC469594
Remote Similarity 0.6045 NPC131885
Remote Similarity 0.6043 NPC473183
Remote Similarity 0.6043 NPC472061
Remote Similarity 0.6041 NPC478010
Remote Similarity 0.6038 NPC110182
Remote Similarity 0.6036 NPC475844
Remote Similarity 0.6036 NPC210296
Remote Similarity 0.6031 NPC244741
Remote Similarity 0.603 NPC288349
Remote Similarity 0.6029 NPC473184
Remote Similarity 0.6029 NPC39370
Remote Similarity 0.6029 NPC316411
Remote Similarity 0.6028 NPC475301
Remote Similarity 0.6028 NPC208522
Remote Similarity 0.6028 NPC53255
Remote Similarity 0.6028 NPC326930
Remote Similarity 0.6028 NPC85879
Remote Similarity 0.6025 NPC476688
Remote Similarity 0.6025 NPC476686
Remote Similarity 0.6025 NPC105758
Remote Similarity 0.6023 NPC123839
Remote Similarity 0.6022 NPC474183
Remote Similarity 0.6022 NPC208084
Remote Similarity 0.6015 NPC471080
Remote Similarity 0.6015 NPC469592
Remote Similarity 0.6015 NPC46970
Remote Similarity 0.6015 NPC39500
Remote Similarity 0.6014 NPC328928
Remote Similarity 0.6014 NPC473186
Remote Similarity 0.6008 NPC266249
Remote Similarity 0.6008 NPC18487

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  289.06
ALogP  -0.9053
MLogP  2.34
XLogP  1.809
HDA  3
HBD  2
Rotatable Bonds  3
TPSA  71.18
RO5 Violation  0