Drug Information

Drug ID:  NPD8011
Drug Name:  NNC-26-0762
Molecular Formula:  C36H42N6O4
Canonical SMILES:  NCCCC[C@@H](C(=N)O)N=C([C@H](N=C([C@H](N=C(c1cccc(c1)CN)O)Cc1ccc2c(c1)cccc2)O)Cc1ccccc1)O
Standard InCHI:  InChI=1S/C36H42N6O4/c37-18-7-6-15-30(33(39)43)40-35(45)31(21-24-9-2-1-3-10-24)42-36(46)32(41-34(44)29-14-8-11-26(20-29)23-38)22-25-16-17-27-12-4-5-13-28(27)19-25/h1-5,8-14,16-17,19-20,30-32H,6-7,15,18,21-23,37-38H2,(H2,39,43)(H,40,45)(H,41,44)(H,42,46)/t30-,31+,32+/m0/s1
Standard InCHIKey:  GHCBAJHMFBZCQZ-DCMFLLSESA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8011

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 0.7744 NPC273830
Intermediate Similarity 0.746 NPC211551
Intermediate Similarity 0.7426 NPC109151
Intermediate Similarity 0.741 NPC199738
Intermediate Similarity 0.741 NPC210950
Intermediate Similarity 0.7317 NPC33168
Intermediate Similarity 0.7206 NPC283760
Intermediate Similarity 0.7143 NPC4974
Intermediate Similarity 0.7103 NPC132847
Intermediate Similarity 0.7059 NPC38458
Intermediate Similarity 0.7059 NPC311737
Intermediate Similarity 0.704 NPC475439
Intermediate Similarity 0.704 NPC311242
Intermediate Similarity 0.704 NPC473501
Remote Similarity 0.6986 NPC267237
Remote Similarity 0.6985 NPC82963
Remote Similarity 0.6966 NPC326966
Remote Similarity 0.696 NPC25565
Remote Similarity 0.6912 NPC317254
Remote Similarity 0.6897 NPC476565
Remote Similarity 0.6883 NPC254798
Remote Similarity 0.6839 NPC223236
Remote Similarity 0.6839 NPC259350
Remote Similarity 0.6829 NPC172128
Remote Similarity 0.6828 NPC325651
Remote Similarity 0.6803 NPC244866
Remote Similarity 0.6803 NPC3202
Remote Similarity 0.68 NPC214988
Remote Similarity 0.6791 NPC319579
Remote Similarity 0.6735 NPC246913
Remote Similarity 0.6732 NPC473922
Remote Similarity 0.673 NPC18614
Remote Similarity 0.6709 NPC475432
Remote Similarity 0.6708 NPC29647
Remote Similarity 0.6694 NPC471307
Remote Similarity 0.6694 NPC141139
Remote Similarity 0.6694 NPC159178
Remote Similarity 0.6694 NPC121872
Remote Similarity 0.6694 NPC78041
Remote Similarity 0.6694 NPC209764
Remote Similarity 0.6694 NPC74936
Remote Similarity 0.6692 NPC318154
Remote Similarity 0.6691 NPC474584
Remote Similarity 0.6689 NPC153007
Remote Similarity 0.6667 NPC52475
Remote Similarity 0.6667 NPC195766
Remote Similarity 0.6667 NPC206736
Remote Similarity 0.6667 NPC79328
Remote Similarity 0.6644 NPC111428
Remote Similarity 0.6642 NPC96224
Remote Similarity 0.6642 NPC153690
Remote Similarity 0.6642 NPC24101
Remote Similarity 0.664 NPC226438
Remote Similarity 0.6614 NPC161972
Remote Similarity 0.6614 NPC303045
Remote Similarity 0.6613 NPC470877
Remote Similarity 0.6606 NPC328649
Remote Similarity 0.6604 NPC275839
Remote Similarity 0.6601 NPC168861
Remote Similarity 0.6601 NPC323123
Remote Similarity 0.6594 NPC118202
Remote Similarity 0.6593 NPC258056
Remote Similarity 0.6591 NPC88267
Remote Similarity 0.6591 NPC224610
Remote Similarity 0.6591 NPC113326
Remote Similarity 0.6591 NPC194390
Remote Similarity 0.6589 NPC303611
Remote Similarity 0.6589 NPC108606
Remote Similarity 0.6589 NPC226096
Remote Similarity 0.6589 NPC164514
Remote Similarity 0.6589 NPC290515
Remote Similarity 0.6587 NPC265521
Remote Similarity 0.6577 NPC149379
Remote Similarity 0.6571 NPC299180
Remote Similarity 0.657 NPC40496
Remote Similarity 0.657 NPC119068
Remote Similarity 0.6566 NPC209377
Remote Similarity 0.6544 NPC474149
Remote Similarity 0.6543 NPC473738
Remote Similarity 0.6536 NPC211468
Remote Similarity 0.6536 NPC219233
Remote Similarity 0.6536 NPC170170
Remote Similarity 0.6535 NPC471309
Remote Similarity 0.6532 NPC257269
Remote Similarity 0.6532 NPC230276
Remote Similarity 0.6531 NPC40488
Remote Similarity 0.6527 NPC223077
Remote Similarity 0.6527 NPC195392
Remote Similarity 0.6527 NPC56887
Remote Similarity 0.6527 NPC193853
Remote Similarity 0.6504 NPC203076
Remote Similarity 0.65 NPC265473
Remote Similarity 0.65 NPC276665
Remote Similarity 0.6493 NPC327481
Remote Similarity 0.6489 NPC469457
Remote Similarity 0.6486 NPC271808
Remote Similarity 0.6484 NPC215351
Remote Similarity 0.6484 NPC20142
Remote Similarity 0.6481 NPC93343
Remote Similarity 0.6471 NPC65855
Remote Similarity 0.6471 NPC292758
Remote Similarity 0.6466 NPC150254
Remote Similarity 0.6466 NPC304761
Remote Similarity 0.6466 NPC226778
Remote Similarity 0.6466 NPC147000
Remote Similarity 0.6457 NPC128645
Remote Similarity 0.6452 NPC198747
Remote Similarity 0.6452 NPC473031
Remote Similarity 0.6447 NPC64205
Remote Similarity 0.6444 NPC142297
Remote Similarity 0.6444 NPC37584
Remote Similarity 0.6438 NPC472414
Remote Similarity 0.6434 NPC3371
Remote Similarity 0.6433 NPC328824
Remote Similarity 0.6433 NPC475578
Remote Similarity 0.6433 NPC44649
Remote Similarity 0.6429 NPC476989
Remote Similarity 0.6424 NPC289776
Remote Similarity 0.6424 NPC191863
Remote Similarity 0.6424 NPC133470
Remote Similarity 0.6414 NPC471314
Remote Similarity 0.6414 NPC471315
Remote Similarity 0.6408 NPC470546
Remote Similarity 0.6403 NPC321589
Remote Similarity 0.6403 NPC474544
Remote Similarity 0.6403 NPC1986
Remote Similarity 0.6403 NPC322239
Remote Similarity 0.6395 NPC477937
Remote Similarity 0.6395 NPC278097
Remote Similarity 0.6392 NPC5462
Remote Similarity 0.6391 NPC19856
Remote Similarity 0.6389 NPC71684
Remote Similarity 0.6383 NPC470544
Remote Similarity 0.6383 NPC147957
Remote Similarity 0.6377 NPC329011
Remote Similarity 0.6376 NPC124802
Remote Similarity 0.6374 NPC108434
Remote Similarity 0.6374 NPC475215
Remote Similarity 0.637 NPC473938
Remote Similarity 0.637 NPC231705
Remote Similarity 0.6364 NPC268572
Remote Similarity 0.6364 NPC43275
Remote Similarity 0.6357 NPC205652
Remote Similarity 0.6357 NPC58674
Remote Similarity 0.6352 NPC476757
Remote Similarity 0.6352 NPC245974
Remote Similarity 0.6349 NPC199567
Remote Similarity 0.6345 NPC27581
Remote Similarity 0.6341 NPC107602
Remote Similarity 0.6338 NPC470545
Remote Similarity 0.6333 NPC255447
Remote Similarity 0.6333 NPC126859
Remote Similarity 0.6333 NPC259665
Remote Similarity 0.6333 NPC89769
Remote Similarity 0.6331 NPC68328
Remote Similarity 0.6329 NPC247298
Remote Similarity 0.6329 NPC311658
Remote Similarity 0.6327 NPC47667
Remote Similarity 0.6325 NPC221864
Remote Similarity 0.6325 NPC7393
Remote Similarity 0.6323 NPC197921
Remote Similarity 0.6319 NPC275027
Remote Similarity 0.6319 NPC45777
Remote Similarity 0.6319 NPC477061
Remote Similarity 0.6319 NPC190663
Remote Similarity 0.6319 NPC26601
Remote Similarity 0.6319 NPC326232
Remote Similarity 0.6316 NPC327226
Remote Similarity 0.631 NPC233650
Remote Similarity 0.6309 NPC477839
Remote Similarity 0.6309 NPC295478
Remote Similarity 0.6309 NPC71271
Remote Similarity 0.6309 NPC259098
Remote Similarity 0.6309 NPC473322
Remote Similarity 0.6309 NPC197680
Remote Similarity 0.6306 NPC222039
Remote Similarity 0.6306 NPC100478
Remote Similarity 0.6301 NPC472415
Remote Similarity 0.6301 NPC35996
Remote Similarity 0.6299 NPC316108
Remote Similarity 0.6294 NPC122009
Remote Similarity 0.6291 NPC476689
Remote Similarity 0.6291 NPC476685
Remote Similarity 0.6291 NPC476687
Remote Similarity 0.6291 NPC42423
Remote Similarity 0.6287 NPC205255
Remote Similarity 0.6287 NPC119649
Remote Similarity 0.6287 NPC235143
Remote Similarity 0.6287 NPC271388
Remote Similarity 0.6287 NPC223207
Remote Similarity 0.6287 NPC230956
Remote Similarity 0.6282 NPC91953
Remote Similarity 0.628 NPC217801
Remote Similarity 0.6279 NPC231371
Remote Similarity 0.6273 NPC233702
Remote Similarity 0.6272 NPC134858
Remote Similarity 0.6269 NPC164859
Remote Similarity 0.6269 NPC471317
Remote Similarity 0.6268 NPC261973
Remote Similarity 0.6265 NPC123848

Drug Structure

External Identifiers

TTD   DIB008984
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  622.33
ALogP  -3.0135
MLogP  4.32
XLogP  9.478
HDA  10
HBD  7
Rotatable Bonds  22
TPSA  193.89
RO5 Violation  3