Drug Information

Drug ID:  NPD6525
Drug Name:  
Molecular Formula:  C26H27N3O5
Canonical SMILES:  CN=C(c1c(C)oc2c1ccc(c2)Oc1ccnc2c1ccc(c2)OCCN1CCOCC1)O
Standard InCHI:  InChI=1S/C26H27N3O5/c1-17-25(26(30)27-2)21-6-4-19(16-24(21)33-17)34-23-7-8-28-22-15-18(3-5-20(22)23)32-14-11-29-9-12-31-13-10-29/h3-8,15-16H,9-14H2,1-2H3,(H,27,30)
Standard InCHIKey:  LGXVKMDGSIWEHL-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6525

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 0.8186 NPC119134
Intermediate Similarity 0.8095 NPC97746
Intermediate Similarity 0.8079 NPC469439
Intermediate Similarity 0.7957 NPC298436
Intermediate Similarity 0.7918 NPC183537
Intermediate Similarity 0.7901 NPC107123
Intermediate Similarity 0.7893 NPC15406
Intermediate Similarity 0.7878 NPC134637
Intermediate Similarity 0.7824 NPC90875
Intermediate Similarity 0.7819 NPC188400
Intermediate Similarity 0.781 NPC99891
Intermediate Similarity 0.7787 NPC124313
Intermediate Similarity 0.7787 NPC100734
Intermediate Similarity 0.7787 NPC315634
Intermediate Similarity 0.7787 NPC88923
Intermediate Similarity 0.7773 NPC77878
Intermediate Similarity 0.7747 NPC132385
Intermediate Similarity 0.7745 NPC322482
Intermediate Similarity 0.7741 NPC233334
Intermediate Similarity 0.7733 NPC203373
Intermediate Similarity 0.7714 NPC78609
Intermediate Similarity 0.7712 NPC473449
Intermediate Similarity 0.7709 NPC198160
Intermediate Similarity 0.7705 NPC207283
Intermediate Similarity 0.7705 NPC84164
Intermediate Similarity 0.7699 NPC201508
Intermediate Similarity 0.7696 NPC264176
Intermediate Similarity 0.7692 NPC270515
Intermediate Similarity 0.7692 NPC91868
Intermediate Similarity 0.7692 NPC63971
Intermediate Similarity 0.7686 NPC470020
Intermediate Similarity 0.7659 NPC129897
Intermediate Similarity 0.7657 NPC24019
Intermediate Similarity 0.7652 NPC146418
Intermediate Similarity 0.7652 NPC1608
Intermediate Similarity 0.7642 NPC208522
Intermediate Similarity 0.7635 NPC96584
Intermediate Similarity 0.7635 NPC255800
Intermediate Similarity 0.7635 NPC329631
Intermediate Similarity 0.7632 NPC193238
Intermediate Similarity 0.7628 NPC191489
Intermediate Similarity 0.7625 NPC217176
Intermediate Similarity 0.7619 NPC116178
Intermediate Similarity 0.7619 NPC258048
Intermediate Similarity 0.7611 NPC58209
Intermediate Similarity 0.761 NPC472435
Intermediate Similarity 0.7609 NPC269367
Intermediate Similarity 0.7602 NPC160100
Intermediate Similarity 0.7592 NPC210296
Intermediate Similarity 0.7589 NPC284685
Intermediate Similarity 0.7586 NPC321166
Intermediate Similarity 0.7586 NPC217903
Intermediate Similarity 0.7586 NPC30749
Intermediate Similarity 0.7582 NPC101350
Intermediate Similarity 0.7582 NPC166722
Intermediate Similarity 0.7581 NPC161801
Intermediate Similarity 0.7579 NPC472589
Intermediate Similarity 0.7573 NPC140296
Intermediate Similarity 0.7572 NPC473187
Intermediate Similarity 0.7569 NPC328928
Intermediate Similarity 0.7563 NPC21638
Intermediate Similarity 0.7559 NPC473833
Intermediate Similarity 0.7554 NPC146976
Intermediate Similarity 0.7553 NPC216612
Intermediate Similarity 0.7542 NPC476997
Intermediate Similarity 0.7542 NPC174760
Intermediate Similarity 0.7542 NPC150239
Intermediate Similarity 0.7541 NPC235685
Intermediate Similarity 0.7541 NPC189903
Intermediate Similarity 0.7541 NPC182907
Intermediate Similarity 0.7533 NPC15987
Intermediate Similarity 0.7532 NPC473822
Intermediate Similarity 0.7531 NPC470018
Intermediate Similarity 0.7531 NPC34770
Intermediate Similarity 0.7521 NPC122436
Intermediate Similarity 0.7521 NPC49547
Intermediate Similarity 0.752 NPC472436
Intermediate Similarity 0.7511 NPC198503
Intermediate Similarity 0.7511 NPC236668
Intermediate Similarity 0.751 NPC318068
Intermediate Similarity 0.751 NPC476996
Intermediate Similarity 0.751 NPC476998
Intermediate Similarity 0.75 NPC471978
Intermediate Similarity 0.75 NPC469440
Intermediate Similarity 0.75 NPC193267
Intermediate Similarity 0.75 NPC472588
Intermediate Similarity 0.75 NPC74575
Intermediate Similarity 0.75 NPC213530
Intermediate Similarity 0.75 NPC108342
Intermediate Similarity 0.749 NPC137353
Intermediate Similarity 0.749 NPC166712
Intermediate Similarity 0.749 NPC67401
Intermediate Similarity 0.7489 NPC174758
Intermediate Similarity 0.7481 NPC471979
Intermediate Similarity 0.7479 NPC16066
Intermediate Similarity 0.7479 NPC237740
Intermediate Similarity 0.7479 NPC260434
Intermediate Similarity 0.747 NPC53255
Intermediate Similarity 0.747 NPC478045
Intermediate Similarity 0.747 NPC85879
Intermediate Similarity 0.7469 NPC476994
Intermediate Similarity 0.7468 NPC54066
Intermediate Similarity 0.7468 NPC305542
Intermediate Similarity 0.7467 NPC285558
Intermediate Similarity 0.7462 NPC101312
Intermediate Similarity 0.7461 NPC282346
Intermediate Similarity 0.7458 NPC247803
Intermediate Similarity 0.7448 NPC205372
Intermediate Similarity 0.7444 NPC114039
Intermediate Similarity 0.7444 NPC206109
Intermediate Similarity 0.7441 NPC13603
Intermediate Similarity 0.7441 NPC120513
Intermediate Similarity 0.7435 NPC317373
Intermediate Similarity 0.7434 NPC234933
Intermediate Similarity 0.7431 NPC471015
Intermediate Similarity 0.743 NPC148896
Intermediate Similarity 0.743 NPC471013
Intermediate Similarity 0.743 NPC180668
Intermediate Similarity 0.7421 NPC302807
Intermediate Similarity 0.7418 NPC22481
Intermediate Similarity 0.7418 NPC473105
Intermediate Similarity 0.7415 NPC169402
Intermediate Similarity 0.7414 NPC174672
Intermediate Similarity 0.7409 NPC168922
Intermediate Similarity 0.7406 NPC210434
Intermediate Similarity 0.7403 NPC212123
Intermediate Similarity 0.7403 NPC152620
Intermediate Similarity 0.7402 NPC326930
Intermediate Similarity 0.7402 NPC475301
Intermediate Similarity 0.7398 NPC476995
Intermediate Similarity 0.7395 NPC174049
Intermediate Similarity 0.7393 NPC202605
Intermediate Similarity 0.7393 NPC112206
Intermediate Similarity 0.7391 NPC327592
Intermediate Similarity 0.7391 NPC274291
Intermediate Similarity 0.7391 NPC264166
Intermediate Similarity 0.7391 NPC47059
Intermediate Similarity 0.7391 NPC329708
Intermediate Similarity 0.7391 NPC118832
Intermediate Similarity 0.7391 NPC165349
Intermediate Similarity 0.7389 NPC224928
Intermediate Similarity 0.7384 NPC131885
Intermediate Similarity 0.7382 NPC167860
Intermediate Similarity 0.7382 NPC123976
Intermediate Similarity 0.7381 NPC10904
Intermediate Similarity 0.7379 NPC148889
Intermediate Similarity 0.7376 NPC471303
Intermediate Similarity 0.7373 NPC53534
Intermediate Similarity 0.7364 NPC329830
Intermediate Similarity 0.7364 NPC60621
Intermediate Similarity 0.7362 NPC317752
Intermediate Similarity 0.736 NPC472434
Intermediate Similarity 0.7358 NPC470017
Intermediate Similarity 0.7346 NPC470042
Intermediate Similarity 0.7345 NPC473053
Intermediate Similarity 0.7341 NPC173250
Intermediate Similarity 0.7339 NPC469589
Intermediate Similarity 0.7336 NPC476999
Intermediate Similarity 0.7331 NPC116238
Intermediate Similarity 0.7328 NPC6786
Intermediate Similarity 0.7328 NPC470022
Intermediate Similarity 0.7325 NPC246381
Intermediate Similarity 0.7322 NPC128115
Intermediate Similarity 0.7321 NPC1820
Intermediate Similarity 0.732 NPC208364
Intermediate Similarity 0.732 NPC75179
Intermediate Similarity 0.7319 NPC308137
Intermediate Similarity 0.7319 NPC318299
Intermediate Similarity 0.7319 NPC310211
Intermediate Similarity 0.7316 NPC476581
Intermediate Similarity 0.7316 NPC36229
Intermediate Similarity 0.7316 NPC164374
Intermediate Similarity 0.7316 NPC16452
Intermediate Similarity 0.7316 NPC137929
Intermediate Similarity 0.7311 NPC134702
Intermediate Similarity 0.7302 NPC324619
Intermediate Similarity 0.7302 NPC475315
Intermediate Similarity 0.73 NPC152768
Intermediate Similarity 0.73 NPC148183
Intermediate Similarity 0.73 NPC3207
Intermediate Similarity 0.73 NPC274982
Intermediate Similarity 0.7298 NPC474183
Intermediate Similarity 0.7297 NPC209981
Intermediate Similarity 0.7295 NPC278525
Intermediate Similarity 0.7287 NPC89549
Intermediate Similarity 0.7285 NPC62069
Intermediate Similarity 0.7284 NPC13249
Intermediate Similarity 0.728 NPC227824
Intermediate Similarity 0.7273 NPC475774
Intermediate Similarity 0.7262 NPC475533
Intermediate Similarity 0.7261 NPC122463
Intermediate Similarity 0.7258 NPC184680
Intermediate Similarity 0.7257 NPC148391
Intermediate Similarity 0.7254 NPC194740
Intermediate Similarity 0.7251 NPC291609
Intermediate Similarity 0.7247 NPC253675
Intermediate Similarity 0.7247 NPC182222
Intermediate Similarity 0.7246 NPC202768
Intermediate Similarity 0.7246 NPC296482
Intermediate Similarity 0.7246 NPC53069

Drug Structure

External Identifiers

TTD   DNCL002482
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   11236560
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  461.20
ALogP  -0.4097
MLogP  3.44
XLogP  3.461
HDA  5
HBD  1
Rotatable Bonds  10
TPSA  89.55
RO5 Violation  0