Drug Information

Drug ID:  NPD7735
Drug Name:  
Molecular Formula:  C32H44N4O3
Canonical SMILES:  CCCC(C(=O)N(CCCC1CCN(CC1)CC(=O)N1c2ccccc2N=C(c2c1cccc2)O)CC)(C)C
Standard InCHI:  InChI=1S/C32H44N4O3/c1-5-19-32(3,4)31(39)35(6-2)20-11-12-24-17-21-34(22-18-24)23-29(37)36-27-15-9-7-13-25(27)30(38)33-26-14-8-10-16-28(26)36/h7-10,13-16,24H,5-6,11-12,17-23H2,1-4H3,(H,33,38)
Standard InCHIKey:  LOAZWNRCWBWKAC-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7735

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 0.8431 NPC254798
Intermediate Similarity 0.7866 NPC289776
Intermediate Similarity 0.7866 NPC191863
Intermediate Similarity 0.7866 NPC133470
Intermediate Similarity 0.7665 NPC471130
Intermediate Similarity 0.7651 NPC88970
Intermediate Similarity 0.7532 NPC184437
Intermediate Similarity 0.75 NPC471132
Intermediate Similarity 0.7457 NPC471743
Intermediate Similarity 0.7396 NPC189116
Intermediate Similarity 0.7278 NPC27904
Intermediate Similarity 0.7179 NPC476687
Intermediate Similarity 0.7179 NPC476689
Intermediate Similarity 0.7179 NPC476685
Intermediate Similarity 0.7135 NPC476231
Intermediate Similarity 0.7118 NPC471122
Intermediate Similarity 0.7059 NPC104345
Intermediate Similarity 0.7052 NPC471124
Intermediate Similarity 0.7032 NPC476950
Intermediate Similarity 0.7017 NPC471742
Intermediate Similarity 0.7006 NPC288445
Remote Similarity 0.6961 NPC243058
Remote Similarity 0.6923 NPC203635
Remote Similarity 0.6914 NPC472114
Remote Similarity 0.6914 NPC182131
Remote Similarity 0.6914 NPC472115
Remote Similarity 0.6914 NPC278887
Remote Similarity 0.6894 NPC325599
Remote Similarity 0.6887 NPC470546
Remote Similarity 0.6882 NPC92803
Remote Similarity 0.6878 NPC472542
Remote Similarity 0.6878 NPC472541
Remote Similarity 0.6865 NPC18890
Remote Similarity 0.6848 NPC90415
Remote Similarity 0.6833 NPC219848
Remote Similarity 0.6825 NPC470787
Remote Similarity 0.6825 NPC472540
Remote Similarity 0.6825 NPC472539
Remote Similarity 0.6821 NPC470545
Remote Similarity 0.6798 NPC474896
Remote Similarity 0.6796 NPC256268
Remote Similarity 0.6793 NPC307396
Remote Similarity 0.6792 NPC231382
Remote Similarity 0.6782 NPC68650
Remote Similarity 0.6776 NPC470317
Remote Similarity 0.6765 NPC66936
Remote Similarity 0.6765 NPC31097
Remote Similarity 0.6757 NPC94752
Remote Similarity 0.6755 NPC470544
Remote Similarity 0.6752 NPC250476
Remote Similarity 0.675 NPC53044
Remote Similarity 0.6747 NPC308197
Remote Similarity 0.6743 NPC472117
Remote Similarity 0.6742 NPC469915
Remote Similarity 0.6738 NPC313293
Remote Similarity 0.6727 NPC22082
Remote Similarity 0.6727 NPC186284
Remote Similarity 0.6722 NPC469938
Remote Similarity 0.6704 NPC355
Remote Similarity 0.6702 NPC473763
Remote Similarity 0.6702 NPC117244
Remote Similarity 0.6701 NPC311357
Remote Similarity 0.6701 NPC471436
Remote Similarity 0.6667 NPC220698
Remote Similarity 0.6667 NPC272174
Remote Similarity 0.6667 NPC39822
Remote Similarity 0.6667 NPC473322
Remote Similarity 0.6667 NPC315051
Remote Similarity 0.6649 NPC471944
Remote Similarity 0.6649 NPC471195
Remote Similarity 0.6649 NPC470003
Remote Similarity 0.6649 NPC471196
Remote Similarity 0.6648 NPC474081
Remote Similarity 0.6647 NPC300596
Remote Similarity 0.6647 NPC237649
Remote Similarity 0.6647 NPC242000
Remote Similarity 0.6646 NPC257390
Remote Similarity 0.6645 NPC71684
Remote Similarity 0.663 NPC470548
Remote Similarity 0.6629 NPC276085
Remote Similarity 0.6627 NPC470301
Remote Similarity 0.6612 NPC248462
Remote Similarity 0.6611 NPC158129
Remote Similarity 0.661 NPC476118
Remote Similarity 0.6609 NPC29285
Remote Similarity 0.6608 NPC233702
Remote Similarity 0.6593 NPC475607
Remote Similarity 0.6582 NPC295548
Remote Similarity 0.6571 NPC153694
Remote Similarity 0.6571 NPC211525
Remote Similarity 0.6568 NPC16188
Remote Similarity 0.6566 NPC471155
Remote Similarity 0.6566 NPC472538
Remote Similarity 0.6564 NPC474473
Remote Similarity 0.6562 NPC469666
Remote Similarity 0.6561 NPC174629
Remote Similarity 0.6557 NPC28848
Remote Similarity 0.6557 NPC14325
Remote Similarity 0.6554 NPC472101
Remote Similarity 0.6554 NPC472120
Remote Similarity 0.6538 NPC475594
Remote Similarity 0.6538 NPC279871
Remote Similarity 0.6536 NPC239357
Remote Similarity 0.6536 NPC147957
Remote Similarity 0.6535 NPC471663
Remote Similarity 0.6535 NPC471741
Remote Similarity 0.6533 NPC270241
Remote Similarity 0.6527 NPC43477
Remote Similarity 0.6522 NPC475761
Remote Similarity 0.6522 NPC226662
Remote Similarity 0.6515 NPC225400
Remote Similarity 0.6514 NPC84317
Remote Similarity 0.6506 NPC153007
Remote Similarity 0.65 NPC33507
Remote Similarity 0.6497 NPC309531
Remote Similarity 0.6497 NPC143457
Remote Similarity 0.6497 NPC322644
Remote Similarity 0.6497 NPC472102
Remote Similarity 0.6495 NPC474916
Remote Similarity 0.6494 NPC192209
Remote Similarity 0.6492 NPC204970
Remote Similarity 0.6491 NPC212799
Remote Similarity 0.6489 NPC291759
Remote Similarity 0.6489 NPC478077
Remote Similarity 0.6486 NPC15840
Remote Similarity 0.6486 NPC37584
Remote Similarity 0.6484 NPC96901
Remote Similarity 0.6482 NPC470786
Remote Similarity 0.6481 NPC255447
Remote Similarity 0.648 NPC472106
Remote Similarity 0.6477 NPC222029
Remote Similarity 0.6474 NPC154602
Remote Similarity 0.6471 NPC472294
Remote Similarity 0.6467 NPC476989
Remote Similarity 0.6467 NPC472243
Remote Similarity 0.6463 NPC253476
Remote Similarity 0.6461 NPC194881
Remote Similarity 0.646 NPC111428
Remote Similarity 0.6452 NPC475962
Remote Similarity 0.6447 NPC276949
Remote Similarity 0.6447 NPC296163
Remote Similarity 0.6447 NPC35850
Remote Similarity 0.6446 NPC122553
Remote Similarity 0.6444 NPC98187
Remote Similarity 0.6441 NPC148468
Remote Similarity 0.6441 NPC310403
Remote Similarity 0.6441 NPC263709
Remote Similarity 0.6441 NPC36495
Remote Similarity 0.6441 NPC97380
Remote Similarity 0.6441 NPC243673
Remote Similarity 0.6441 NPC63210
Remote Similarity 0.644 NPC129909
Remote Similarity 0.644 NPC276430
Remote Similarity 0.6437 NPC117032
Remote Similarity 0.6436 NPC133591
Remote Similarity 0.6432 NPC194671
Remote Similarity 0.6432 NPC269750
Remote Similarity 0.6432 NPC474041
Remote Similarity 0.6425 NPC204867
Remote Similarity 0.6416 NPC144691
Remote Similarity 0.6413 NPC134586
Remote Similarity 0.641 NPC212213
Remote Similarity 0.6407 NPC469560
Remote Similarity 0.6398 NPC166169
Remote Similarity 0.6393 NPC139085
Remote Similarity 0.6393 NPC161861
Remote Similarity 0.6393 NPC214626
Remote Similarity 0.6393 NPC251212
Remote Similarity 0.639 NPC322064
Remote Similarity 0.6389 NPC52059
Remote Similarity 0.6389 NPC470069
Remote Similarity 0.6387 NPC22689
Remote Similarity 0.6387 NPC105055
Remote Similarity 0.6387 NPC313449
Remote Similarity 0.6386 NPC127741
Remote Similarity 0.6386 NPC471123
Remote Similarity 0.6384 NPC299594
Remote Similarity 0.6384 NPC113946
Remote Similarity 0.6382 NPC314648
Remote Similarity 0.638 NPC314098
Remote Similarity 0.6379 NPC202198
Remote Similarity 0.6378 NPC211997
Remote Similarity 0.6378 NPC64436
Remote Similarity 0.6378 NPC313421
Remote Similarity 0.6377 NPC313804
Remote Similarity 0.6377 NPC315804
Remote Similarity 0.6375 NPC325013
Remote Similarity 0.6375 NPC101719
Remote Similarity 0.6374 NPC311658
Remote Similarity 0.6374 NPC40234
Remote Similarity 0.6369 NPC204156
Remote Similarity 0.6369 NPC471053
Remote Similarity 0.6369 NPC471052
Remote Similarity 0.6369 NPC471051
Remote Similarity 0.6369 NPC176983
Remote Similarity 0.6364 NPC113626
Remote Similarity 0.6358 NPC473491
Remote Similarity 0.6358 NPC150863
Remote Similarity 0.6355 NPC477516
Remote Similarity 0.6354 NPC294516

Drug Structure

External Identifiers

TTD   DIB000112
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   10030021
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  532.34
ALogP  -1.3269
MLogP  4.21
XLogP  6.806
HDA  7
HBD  1
Rotatable Bonds  17
TPSA  76.45
RO5 Violation  2