Drug Information

Drug ID:  NPD1382
Drug Name:  Bimoclomol Derivatives, Biorex; Arimoclomol
Molecular Formula:  C14H20ClN3O3
Canonical SMILES:  O[C@H](CN1CCCCC1)CO/N=C(/c1cccn(=O)c1)Cl
Standard InCHI:  InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/b16-14-/t13-/m1/s1
Standard InCHIKey:  SGEIEGAXKLMUIZ-XUVDNFPMSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1382

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 0.7785 NPC71079
Intermediate Similarity 0.7736 NPC474217
Intermediate Similarity 0.7688 NPC85918
Intermediate Similarity 0.764 NPC278366
Intermediate Similarity 0.764 NPC127730
Intermediate Similarity 0.7584 NPC471312
Intermediate Similarity 0.7535 NPC290094
Intermediate Similarity 0.7484 NPC138018
Intermediate Similarity 0.7483 NPC256893
Intermediate Similarity 0.7483 NPC476322
Intermediate Similarity 0.7448 NPC165370
Intermediate Similarity 0.7448 NPC471311
Intermediate Similarity 0.7448 NPC471313
Intermediate Similarity 0.7397 NPC89490
Intermediate Similarity 0.7388 NPC76540
Intermediate Similarity 0.7379 NPC169625
Intermediate Similarity 0.7379 NPC135488
Intermediate Similarity 0.7379 NPC202957
Intermediate Similarity 0.7357 NPC471402
Intermediate Similarity 0.7357 NPC297486
Intermediate Similarity 0.7357 NPC240136
Intermediate Similarity 0.7353 NPC27802
Intermediate Similarity 0.7347 NPC475090
Intermediate Similarity 0.7347 NPC329896
Intermediate Similarity 0.7347 NPC475105
Intermediate Similarity 0.7329 NPC212125
Intermediate Similarity 0.7285 NPC29702
Intermediate Similarity 0.723 NPC476131
Intermediate Similarity 0.7222 NPC329825
Intermediate Similarity 0.7211 NPC306397
Intermediate Similarity 0.7192 NPC245244
Intermediate Similarity 0.7192 NPC166424
Intermediate Similarity 0.7192 NPC146373
Intermediate Similarity 0.7183 NPC91958
Intermediate Similarity 0.7181 NPC69914
Intermediate Similarity 0.7179 NPC471323
Intermediate Similarity 0.7169 NPC319456
Intermediate Similarity 0.7153 NPC182570
Intermediate Similarity 0.7153 NPC265605
Intermediate Similarity 0.7153 NPC48564
Intermediate Similarity 0.7143 NPC315348
Intermediate Similarity 0.7143 NPC32002
Intermediate Similarity 0.7133 NPC324611
Intermediate Similarity 0.7133 NPC471322
Intermediate Similarity 0.7122 NPC235843
Intermediate Similarity 0.7091 NPC78375
Intermediate Similarity 0.7091 NPC469813
Intermediate Similarity 0.7091 NPC476446
Intermediate Similarity 0.7068 NPC83987
Intermediate Similarity 0.7067 NPC315320
Intermediate Similarity 0.7063 NPC143603
Intermediate Similarity 0.7037 NPC263455
Intermediate Similarity 0.7024 NPC116961
Remote Similarity 0.6959 NPC150048
Remote Similarity 0.6959 NPC203754
Remote Similarity 0.6951 NPC213914
Remote Similarity 0.6933 NPC471589
Remote Similarity 0.6933 NPC209362
Remote Similarity 0.6897 NPC11863
Remote Similarity 0.6892 NPC27740
Remote Similarity 0.6871 NPC56856
Remote Similarity 0.6863 NPC322488
Remote Similarity 0.6857 NPC325093
Remote Similarity 0.6845 NPC471178
Remote Similarity 0.6832 NPC477974
Remote Similarity 0.6826 NPC59779
Remote Similarity 0.6826 NPC471177
Remote Similarity 0.6826 NPC124542
Remote Similarity 0.6824 NPC46358
Remote Similarity 0.6795 NPC65408
Remote Similarity 0.678 NPC318020
Remote Similarity 0.6768 NPC138842
Remote Similarity 0.6763 NPC231655
Remote Similarity 0.6761 NPC327373
Remote Similarity 0.6746 NPC477975
Remote Similarity 0.6743 NPC317010
Remote Similarity 0.6732 NPC282398
Remote Similarity 0.6731 NPC328029
Remote Similarity 0.673 NPC476454
Remote Similarity 0.6727 NPC229055
Remote Similarity 0.6704 NPC328798
Remote Similarity 0.6688 NPC101165
Remote Similarity 0.6688 NPC314102
Remote Similarity 0.6688 NPC251722
Remote Similarity 0.6686 NPC133261
Remote Similarity 0.6686 NPC40779
Remote Similarity 0.6685 NPC62510
Remote Similarity 0.6667 NPC322043
Remote Similarity 0.6667 NPC312860
Remote Similarity 0.6667 NPC182814
Remote Similarity 0.6626 NPC470111
Remote Similarity 0.6604 NPC316811
Remote Similarity 0.6593 NPC127647
Remote Similarity 0.659 NPC470498
Remote Similarity 0.6587 NPC476464
Remote Similarity 0.6582 NPC114310
Remote Similarity 0.6581 NPC174421
Remote Similarity 0.6576 NPC20593
Remote Similarity 0.6562 NPC318935
Remote Similarity 0.6554 NPC314491
Remote Similarity 0.6552 NPC313730
Remote Similarity 0.6548 NPC469762
Remote Similarity 0.6548 NPC129721
Remote Similarity 0.6538 NPC330326
Remote Similarity 0.6532 NPC32534
Remote Similarity 0.6524 NPC105811
Remote Similarity 0.6519 NPC325775
Remote Similarity 0.6513 NPC151489
Remote Similarity 0.6507 NPC84268
Remote Similarity 0.6503 NPC314372
Remote Similarity 0.6503 NPC167400
Remote Similarity 0.6503 NPC467188
Remote Similarity 0.6491 NPC97367
Remote Similarity 0.6491 NPC311276
Remote Similarity 0.6491 NPC473057
Remote Similarity 0.6488 NPC469785
Remote Similarity 0.6483 NPC473901
Remote Similarity 0.6481 NPC190296
Remote Similarity 0.6478 NPC472288
Remote Similarity 0.6467 NPC107287
Remote Similarity 0.6463 NPC220523
Remote Similarity 0.645 NPC236711
Remote Similarity 0.6446 NPC40070
Remote Similarity 0.6444 NPC207851
Remote Similarity 0.6442 NPC159630
Remote Similarity 0.6442 NPC230085
Remote Similarity 0.6441 NPC68354
Remote Similarity 0.6441 NPC326575
Remote Similarity 0.6433 NPC48192
Remote Similarity 0.6429 NPC63562
Remote Similarity 0.6416 NPC54988
Remote Similarity 0.6416 NPC98187
Remote Similarity 0.6412 NPC477591
Remote Similarity 0.6407 NPC70406
Remote Similarity 0.6407 NPC470233
Remote Similarity 0.6402 NPC285731
Remote Similarity 0.6402 NPC159856
Remote Similarity 0.6402 NPC86288
Remote Similarity 0.6391 NPC51054
Remote Similarity 0.6387 NPC313823
Remote Similarity 0.6384 NPC472122
Remote Similarity 0.6384 NPC24594
Remote Similarity 0.6375 NPC150259
Remote Similarity 0.6374 NPC322976
Remote Similarity 0.6374 NPC63338
Remote Similarity 0.6374 NPC324203
Remote Similarity 0.6369 NPC24864
Remote Similarity 0.6354 NPC284559
Remote Similarity 0.6353 NPC469897
Remote Similarity 0.6353 NPC269919
Remote Similarity 0.6353 NPC132680
Remote Similarity 0.6349 NPC474767
Remote Similarity 0.6349 NPC50997
Remote Similarity 0.6349 NPC160127
Remote Similarity 0.6347 NPC105818
Remote Similarity 0.6347 NPC313889
Remote Similarity 0.6347 NPC24678
Remote Similarity 0.6335 NPC169433
Remote Similarity 0.6335 NPC104049
Remote Similarity 0.6333 NPC470474
Remote Similarity 0.6328 NPC469938
Remote Similarity 0.6328 NPC275305
Remote Similarity 0.6328 NPC37423
Remote Similarity 0.6325 NPC112741
Remote Similarity 0.6324 NPC117244
Remote Similarity 0.6324 NPC473763
Remote Similarity 0.6323 NPC278451
Remote Similarity 0.6316 NPC84508
Remote Similarity 0.6307 NPC89562
Remote Similarity 0.6301 NPC469541
Remote Similarity 0.6298 NPC48938
Remote Similarity 0.6296 NPC73767
Remote Similarity 0.6296 NPC104483
Remote Similarity 0.6296 NPC149708
Remote Similarity 0.6294 NPC115049
Remote Similarity 0.6279 NPC25899
Remote Similarity 0.6279 NPC279918
Remote Similarity 0.6278 NPC187827
Remote Similarity 0.6278 NPC472105
Remote Similarity 0.6272 NPC25008
Remote Similarity 0.6272 NPC469765
Remote Similarity 0.6272 NPC73952
Remote Similarity 0.6272 NPC469763
Remote Similarity 0.6272 NPC469760
Remote Similarity 0.6272 NPC259644
Remote Similarity 0.6272 NPC469786
Remote Similarity 0.6272 NPC251391
Remote Similarity 0.627 NPC95783
Remote Similarity 0.6264 NPC41333
Remote Similarity 0.6257 NPC157583
Remote Similarity 0.6243 NPC282231
Remote Similarity 0.6243 NPC219963
Remote Similarity 0.6243 NPC233936
Remote Similarity 0.6243 NPC266551
Remote Similarity 0.6237 NPC475288
Remote Similarity 0.6235 NPC75540
Remote Similarity 0.6235 NPC70922
Remote Similarity 0.6235 NPC212376
Remote Similarity 0.6235 NPC80597
Remote Similarity 0.6235 NPC211572

Drug Structure

External Identifiers

TTD   DIB011918; DIB011115
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9568077
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  313.12
ALogP  -0.9722
MLogP  2.23
XLogP  1.319
HDA  2
HBD  1
Rotatable Bonds  8
TPSA  70.52
RO5 Violation  0