Drug Information

Drug ID:  NPD1380
Drug Name:  Bimoclomol
Molecular Formula:  C14H20ClN3O2
Canonical SMILES:  OC(CN1CCCCC1)CO/N=C(/c1cccnc1)Cl
Standard InCHI:  InChI=1S/C14H20ClN3O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2/b17-14-
Standard InCHIKey:  NMOVJBAGBXIKCG-VKAVYKQESA-N
Max Developmental Stage:  Discovery
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1380

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 0.7935 NPC71079
Intermediate Similarity 0.7885 NPC474217
Intermediate Similarity 0.7834 NPC85918
Intermediate Similarity 0.7785 NPC278366
Intermediate Similarity 0.7785 NPC127730
Intermediate Similarity 0.774 NPC471312
Intermediate Similarity 0.7698 NPC290094
Intermediate Similarity 0.7643 NPC476322
Intermediate Similarity 0.7639 NPC256893
Intermediate Similarity 0.7628 NPC138018
Intermediate Similarity 0.7606 NPC471311
Intermediate Similarity 0.7606 NPC471313
Intermediate Similarity 0.7606 NPC165370
Intermediate Similarity 0.7557 NPC76540
Intermediate Similarity 0.7552 NPC89490
Intermediate Similarity 0.7535 NPC169625
Intermediate Similarity 0.7535 NPC202957
Intermediate Similarity 0.7519 NPC27802
Intermediate Similarity 0.7518 NPC240136
Intermediate Similarity 0.7518 NPC471402
Intermediate Similarity 0.7518 NPC297486
Intermediate Similarity 0.75 NPC475105
Intermediate Similarity 0.75 NPC329896
Intermediate Similarity 0.75 NPC475090
Intermediate Similarity 0.7483 NPC212125
Intermediate Similarity 0.7432 NPC29702
Intermediate Similarity 0.7379 NPC476131
Intermediate Similarity 0.7376 NPC329825
Intermediate Similarity 0.7361 NPC306397
Intermediate Similarity 0.7343 NPC245244
Intermediate Similarity 0.7343 NPC146373
Intermediate Similarity 0.7343 NPC166424
Intermediate Similarity 0.7338 NPC91958
Intermediate Similarity 0.7329 NPC69914
Intermediate Similarity 0.732 NPC471323
Intermediate Similarity 0.7305 NPC48564
Intermediate Similarity 0.7305 NPC265605
Intermediate Similarity 0.7305 NPC182570
Intermediate Similarity 0.7301 NPC319456
Intermediate Similarity 0.7285 NPC315348
Intermediate Similarity 0.7285 NPC32002
Intermediate Similarity 0.7279 NPC471322
Intermediate Similarity 0.7279 NPC235843
Intermediate Similarity 0.7279 NPC324611
Intermediate Similarity 0.7231 NPC83987
Intermediate Similarity 0.7222 NPC78375
Intermediate Similarity 0.7222 NPC469813
Intermediate Similarity 0.7222 NPC476446
Intermediate Similarity 0.7214 NPC143603
Intermediate Similarity 0.7211 NPC315320
Intermediate Similarity 0.7172 NPC135488
Intermediate Similarity 0.717 NPC263455
Intermediate Similarity 0.7152 NPC116961
Intermediate Similarity 0.7083 NPC203754
Intermediate Similarity 0.7083 NPC150048
Intermediate Similarity 0.7081 NPC213914
Intermediate Similarity 0.7075 NPC471589
Intermediate Similarity 0.7063 NPC209362
Intermediate Similarity 0.7034 NPC27740
Intermediate Similarity 0.7 NPC322488
Remote Similarity 0.6977 NPC325093
Remote Similarity 0.697 NPC471178
Remote Similarity 0.6966 NPC46358
Remote Similarity 0.6962 NPC477974
Remote Similarity 0.6951 NPC124542
Remote Similarity 0.6951 NPC59779
Remote Similarity 0.6951 NPC471177
Remote Similarity 0.6928 NPC65408
Remote Similarity 0.6912 NPC231655
Remote Similarity 0.6897 NPC318020
Remote Similarity 0.6879 NPC327373
Remote Similarity 0.6867 NPC282398
Remote Similarity 0.6867 NPC477975
Remote Similarity 0.6863 NPC328029
Remote Similarity 0.686 NPC317010
Remote Similarity 0.6859 NPC476454
Remote Similarity 0.6852 NPC229055
Remote Similarity 0.6821 NPC101165
Remote Similarity 0.6818 NPC314102
Remote Similarity 0.6818 NPC251722
Remote Similarity 0.6818 NPC328798
Remote Similarity 0.6807 NPC40779
Remote Similarity 0.6802 NPC133261
Remote Similarity 0.68 NPC62510
Remote Similarity 0.679 NPC312860
Remote Similarity 0.6782 NPC322043
Remote Similarity 0.678 NPC182814
Remote Similarity 0.675 NPC470111
Remote Similarity 0.6731 NPC316811
Remote Similarity 0.6711 NPC174421
Remote Similarity 0.671 NPC114310
Remote Similarity 0.6707 NPC476464
Remote Similarity 0.6706 NPC470498
Remote Similarity 0.6704 NPC127647
Remote Similarity 0.669 NPC11863
Remote Similarity 0.6688 NPC318935
Remote Similarity 0.6685 NPC20593
Remote Similarity 0.6667 NPC469762
Remote Similarity 0.6667 NPC330326
Remote Similarity 0.6667 NPC129721
Remote Similarity 0.6667 NPC56856
Remote Similarity 0.6646 NPC105811
Remote Similarity 0.6644 NPC151489
Remote Similarity 0.6643 NPC84268
Remote Similarity 0.6629 NPC325775
Remote Similarity 0.6625 NPC314372
Remote Similarity 0.6625 NPC167400
Remote Similarity 0.6625 NPC467188
Remote Similarity 0.662 NPC473901
Remote Similarity 0.6607 NPC311276
Remote Similarity 0.6607 NPC473057
Remote Similarity 0.6607 NPC97367
Remote Similarity 0.6606 NPC469785
Remote Similarity 0.6604 NPC190296
Remote Similarity 0.6603 NPC472288
Remote Similarity 0.6585 NPC107287
Remote Similarity 0.6585 NPC138842
Remote Similarity 0.6584 NPC220523
Remote Similarity 0.6564 NPC40070
Remote Similarity 0.6562 NPC230085
Remote Similarity 0.6562 NPC159630
Remote Similarity 0.6554 NPC207851
Remote Similarity 0.6552 NPC326575
Remote Similarity 0.6552 NPC68354
Remote Similarity 0.6548 NPC48192
Remote Similarity 0.6545 NPC63562
Remote Similarity 0.6529 NPC98187
Remote Similarity 0.6529 NPC54988
Remote Similarity 0.6527 NPC477591
Remote Similarity 0.6524 NPC470233
Remote Similarity 0.6524 NPC70406
Remote Similarity 0.6522 NPC285731
Remote Similarity 0.6522 NPC159856
Remote Similarity 0.6522 NPC86288
Remote Similarity 0.6513 NPC313823
Remote Similarity 0.6506 NPC51054
Remote Similarity 0.6497 NPC150259
Remote Similarity 0.6494 NPC24594
Remote Similarity 0.6494 NPC472122
Remote Similarity 0.6488 NPC322976
Remote Similarity 0.6488 NPC63338
Remote Similarity 0.6488 NPC324203
Remote Similarity 0.6477 NPC24864
Remote Similarity 0.6467 NPC269919
Remote Similarity 0.6467 NPC469897
Remote Similarity 0.6467 NPC132680
Remote Similarity 0.6463 NPC313889
Remote Similarity 0.6463 NPC105818
Remote Similarity 0.6463 NPC24678
Remote Similarity 0.6461 NPC284559
Remote Similarity 0.6456 NPC169433
Remote Similarity 0.6456 NPC104049
Remote Similarity 0.6452 NPC474767
Remote Similarity 0.6452 NPC160127
Remote Similarity 0.6452 NPC50997
Remote Similarity 0.6447 NPC278451
Remote Similarity 0.6442 NPC112741
Remote Similarity 0.6437 NPC37423
Remote Similarity 0.6437 NPC275305
Remote Similarity 0.6437 NPC469938
Remote Similarity 0.6429 NPC117244
Remote Similarity 0.6429 NPC473763
Remote Similarity 0.6429 NPC84508
Remote Similarity 0.6415 NPC104483
Remote Similarity 0.6415 NPC73767
Remote Similarity 0.6404 NPC48938
Remote Similarity 0.6398 NPC149708
Remote Similarity 0.6391 NPC25899
Remote Similarity 0.6391 NPC279918
Remote Similarity 0.6386 NPC469786
Remote Similarity 0.6386 NPC259644
Remote Similarity 0.6386 NPC251391
Remote Similarity 0.6386 NPC73952
Remote Similarity 0.6386 NPC469765
Remote Similarity 0.6386 NPC469760
Remote Similarity 0.6386 NPC469763
Remote Similarity 0.6386 NPC25008
Remote Similarity 0.6384 NPC472105
Remote Similarity 0.6384 NPC314491
Remote Similarity 0.6384 NPC187827
Remote Similarity 0.6379 NPC313730
Remote Similarity 0.6374 NPC95783
Remote Similarity 0.6364 NPC157583
Remote Similarity 0.6358 NPC32534
Remote Similarity 0.6353 NPC282231
Remote Similarity 0.6348 NPC266551
Remote Similarity 0.6348 NPC219963
Remote Similarity 0.6348 NPC233936
Remote Similarity 0.6347 NPC211572
Remote Similarity 0.6347 NPC75540
Remote Similarity 0.6347 NPC70922
Remote Similarity 0.6347 NPC80597
Remote Similarity 0.6347 NPC212376
Remote Similarity 0.6341 NPC471957
Remote Similarity 0.6337 NPC49954
Remote Similarity 0.6337 NPC108469
Remote Similarity 0.6337 NPC474561
Remote Similarity 0.6337 NPC41717
Remote Similarity 0.6337 NPC56233
Remote Similarity 0.6331 NPC293487

Drug Structure

External Identifiers

TTD   DIB017008
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  297.12
ALogP  -0.9489
MLogP  2.34
XLogP  2.181
HDA  3
HBD  1
Rotatable Bonds  8
TPSA  57.95
RO5 Violation  0