Drug Information

Drug ID:  NPD5308
Drug Name:  
Molecular Formula:  C22H32Cl2N2O4
Canonical SMILES:  CCCCCN(C(=O)C(N=C(c1ccc(c(c1)Cl)Cl)O)CCC(=O)O)CCCCC
Standard InCHI:  InChI=1S/C22H32Cl2N2O4/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28)
Standard InCHIKey:  IEKOTSCYBBDIJC-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5308

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 0.7152 NPC311658
Intermediate Similarity 0.7067 NPC469666
Remote Similarity 0.6855 NPC315283
Remote Similarity 0.6855 NPC314388
Remote Similarity 0.6815 NPC316906
Remote Similarity 0.6813 NPC316008
Remote Similarity 0.6813 NPC313867
Remote Similarity 0.6793 NPC473371
Remote Similarity 0.6781 NPC470545
Remote Similarity 0.6772 NPC239762
Remote Similarity 0.6772 NPC163392
Remote Similarity 0.677 NPC314358
Remote Similarity 0.6735 NPC470546
Remote Similarity 0.6733 NPC6975
Remote Similarity 0.6732 NPC111428
Remote Similarity 0.673 NPC469426
Remote Similarity 0.673 NPC469427
Remote Similarity 0.6727 NPC473341
Remote Similarity 0.6712 NPC470544
Remote Similarity 0.6686 NPC294516
Remote Similarity 0.6686 NPC107938
Remote Similarity 0.6667 NPC81026
Remote Similarity 0.6649 NPC469443
Remote Similarity 0.6644 NPC200964
Remote Similarity 0.6628 NPC61004
Remote Similarity 0.6626 NPC16188
Remote Similarity 0.6609 NPC46009
Remote Similarity 0.6605 NPC266741
Remote Similarity 0.6603 NPC246079
Remote Similarity 0.66 NPC202521
Remote Similarity 0.6599 NPC239357
Remote Similarity 0.659 NPC209463
Remote Similarity 0.6588 NPC114806
Remote Similarity 0.6587 NPC39431
Remote Similarity 0.6575 NPC33742
Remote Similarity 0.6575 NPC471318
Remote Similarity 0.6545 NPC254798
Remote Similarity 0.6541 NPC127741
Remote Similarity 0.6541 NPC471265
Remote Similarity 0.6541 NPC471264
Remote Similarity 0.6538 NPC130309
Remote Similarity 0.6536 NPC4974
Remote Similarity 0.6533 NPC476990
Remote Similarity 0.6529 NPC24617
Remote Similarity 0.6527 NPC56685
Remote Similarity 0.6527 NPC5194
Remote Similarity 0.6527 NPC261934
Remote Similarity 0.6527 NPC262166
Remote Similarity 0.6522 NPC476989
Remote Similarity 0.6514 NPC40234
Remote Similarity 0.6514 NPC475123
Remote Similarity 0.6514 NPC475204
Remote Similarity 0.6507 NPC35850
Remote Similarity 0.6507 NPC276949
Remote Similarity 0.65 NPC242159
Remote Similarity 0.65 NPC313694
Remote Similarity 0.6497 NPC473402
Remote Similarity 0.6497 NPC159767
Remote Similarity 0.6497 NPC279871
Remote Similarity 0.6497 NPC155506
Remote Similarity 0.649 NPC71684
Remote Similarity 0.6477 NPC230611
Remote Similarity 0.6467 NPC162104
Remote Similarity 0.645 NPC473580
Remote Similarity 0.6447 NPC252878
Remote Similarity 0.6443 NPC220060
Remote Similarity 0.6441 NPC137627
Remote Similarity 0.6441 NPC306804
Remote Similarity 0.6441 NPC273755
Remote Similarity 0.6433 NPC255447
Remote Similarity 0.6432 NPC51047
Remote Similarity 0.6429 NPC202198
Remote Similarity 0.6429 NPC101719
Remote Similarity 0.6423 NPC3371
Remote Similarity 0.641 NPC469444
Remote Similarity 0.641 NPC473322
Remote Similarity 0.6407 NPC475168
Remote Similarity 0.6407 NPC7817
Remote Similarity 0.6405 NPC46427
Remote Similarity 0.6404 NPC476227
Remote Similarity 0.6404 NPC473354
Remote Similarity 0.6402 NPC315266
Remote Similarity 0.6398 NPC470728
Remote Similarity 0.6392 NPC257390
Remote Similarity 0.6389 NPC269750
Remote Similarity 0.6389 NPC194671
Remote Similarity 0.6376 NPC285926
Remote Similarity 0.6376 NPC315276
Remote Similarity 0.6376 NPC14672
Remote Similarity 0.6369 NPC233702
Remote Similarity 0.6369 NPC50016
Remote Similarity 0.6369 NPC300315
Remote Similarity 0.6364 NPC222466
Remote Similarity 0.6359 NPC219350
Remote Similarity 0.6359 NPC194699
Remote Similarity 0.6358 NPC476259
Remote Similarity 0.6353 NPC476268
Remote Similarity 0.6347 NPC2501
Remote Similarity 0.6346 NPC199738
Remote Similarity 0.6346 NPC210950
Remote Similarity 0.6341 NPC476978
Remote Similarity 0.6341 NPC52748
Remote Similarity 0.6335 NPC68865
Remote Similarity 0.6328 NPC198254
Remote Similarity 0.6328 NPC274198
Remote Similarity 0.6328 NPC276506
Remote Similarity 0.6325 NPC225648
Remote Similarity 0.6325 NPC145113
Remote Similarity 0.6325 NPC329761
Remote Similarity 0.6322 NPC471052
Remote Similarity 0.6322 NPC471051
Remote Similarity 0.6322 NPC471053
Remote Similarity 0.6319 NPC269398
Remote Similarity 0.6319 NPC263493
Remote Similarity 0.6319 NPC473404
Remote Similarity 0.6319 NPC168113
Remote Similarity 0.6316 NPC190663
Remote Similarity 0.6313 NPC26108
Remote Similarity 0.6313 NPC469445
Remote Similarity 0.6312 NPC248283
Remote Similarity 0.6312 NPC318154
Remote Similarity 0.631 NPC473491
Remote Similarity 0.6303 NPC5620
Remote Similarity 0.6303 NPC209509
Remote Similarity 0.6303 NPC322878
Remote Similarity 0.6301 NPC469243
Remote Similarity 0.6301 NPC475544
Remote Similarity 0.6298 NPC45037
Remote Similarity 0.6296 NPC476133
Remote Similarity 0.6296 NPC178662
Remote Similarity 0.6296 NPC132636
Remote Similarity 0.6296 NPC92784
Remote Similarity 0.6296 NPC98424
Remote Similarity 0.6296 NPC470884
Remote Similarity 0.6294 NPC470902
Remote Similarity 0.6291 NPC220698
Remote Similarity 0.6286 NPC63931
Remote Similarity 0.628 NPC197682
Remote Similarity 0.628 NPC161069
Remote Similarity 0.628 NPC77905
Remote Similarity 0.628 NPC176226
Remote Similarity 0.6268 NPC471310
Remote Similarity 0.6266 NPC200589
Remote Similarity 0.6258 NPC22746
Remote Similarity 0.6257 NPC244509
Remote Similarity 0.625 NPC471048
Remote Similarity 0.625 NPC45033
Remote Similarity 0.625 NPC471050
Remote Similarity 0.625 NPC287401
Remote Similarity 0.625 NPC471049
Remote Similarity 0.625 NPC294951
Remote Similarity 0.6242 NPC319766
Remote Similarity 0.6235 NPC122590
Remote Similarity 0.6234 NPC160493
Remote Similarity 0.6231 NPC469442
Remote Similarity 0.6231 NPC277306
Remote Similarity 0.623 NPC476321
Remote Similarity 0.6228 NPC135121
Remote Similarity 0.6222 NPC471165
Remote Similarity 0.6216 NPC474584
Remote Similarity 0.6209 NPC476183
Remote Similarity 0.6205 NPC477217
Remote Similarity 0.6205 NPC471680
Remote Similarity 0.6205 NPC201244
Remote Similarity 0.6203 NPC296712
Remote Similarity 0.6203 NPC311753
Remote Similarity 0.6203 NPC17374
Remote Similarity 0.6203 NPC234069
Remote Similarity 0.6201 NPC89831
Remote Similarity 0.6196 NPC471526
Remote Similarity 0.6193 NPC472923
Remote Similarity 0.6193 NPC223207
Remote Similarity 0.6193 NPC189116
Remote Similarity 0.619 NPC471820
Remote Similarity 0.619 NPC313981
Remote Similarity 0.619 NPC471821
Remote Similarity 0.6188 NPC326966
Remote Similarity 0.6188 NPC196243
Remote Similarity 0.6188 NPC48909
Remote Similarity 0.6186 NPC44357
Remote Similarity 0.6186 NPC112839
Remote Similarity 0.6186 NPC137437
Remote Similarity 0.6186 NPC24661
Remote Similarity 0.6185 NPC323336
Remote Similarity 0.6185 NPC326349
Remote Similarity 0.6182 NPC468984
Remote Similarity 0.6182 NPC139326
Remote Similarity 0.618 NPC129486
Remote Similarity 0.6176 NPC300443
Remote Similarity 0.6173 NPC293377
Remote Similarity 0.6173 NPC260045
Remote Similarity 0.6173 NPC76785
Remote Similarity 0.6173 NPC79465
Remote Similarity 0.6173 NPC476102
Remote Similarity 0.6173 NPC474787
Remote Similarity 0.6173 NPC90194
Remote Similarity 0.6173 NPC475318
Remote Similarity 0.6173 NPC49577
Remote Similarity 0.6173 NPC475598
Remote Similarity 0.6173 NPC273907

Drug Structure

External Identifiers

TTD   DNC000889
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   3960
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  458.17
ALogP  -1.4801
MLogP  3
XLogP  5.348
HDA  6
HBD  2
Rotatable Bonds  21
TPSA  90.2
RO5 Violation  2