Drug Information

Drug ID:  NPD3541
Drug Name:  
Molecular Formula:  C19H24BrN3O3
Canonical SMILES:  COc1cc(ccc1OC)CN1CCN(CC1)c1ccc(c(n1)OC)Br
Standard InCHI:  InChI=1S/C19H24BrN3O3/c1-24-16-6-4-14(12-17(16)25-2)13-22-8-10-23(11-9-22)18-7-5-15(20)19(21-18)26-3/h4-7,12H,8-11,13H2,1-3H3
Standard InCHIKey:  VAKYVNYLCIABRV-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3541

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 0.7475 NPC133140
Intermediate Similarity 0.7475 NPC195268
Intermediate Similarity 0.7474 NPC312872
Intermediate Similarity 0.7426 NPC4071
Intermediate Similarity 0.7426 NPC476578
Intermediate Similarity 0.7426 NPC476582
Intermediate Similarity 0.733 NPC36229
Intermediate Similarity 0.733 NPC16452
Intermediate Similarity 0.733 NPC476581
Intermediate Similarity 0.7238 NPC290689
Intermediate Similarity 0.722 NPC477019
Intermediate Similarity 0.7209 NPC308906
Intermediate Similarity 0.7184 NPC31930
Intermediate Similarity 0.7177 NPC313189
Intermediate Similarity 0.7143 NPC56271
Intermediate Similarity 0.7136 NPC204385
Intermediate Similarity 0.7107 NPC206201
Intermediate Similarity 0.7089 NPC112206
Intermediate Similarity 0.7089 NPC202768
Intermediate Similarity 0.7089 NPC53069
Intermediate Similarity 0.7089 NPC202605
Intermediate Similarity 0.7089 NPC296482
Intermediate Similarity 0.7032 NPC280272
Intermediate Similarity 0.7014 NPC135549
Remote Similarity 0.6971 NPC234197
Remote Similarity 0.6953 NPC472066
Remote Similarity 0.6953 NPC472067
Remote Similarity 0.6953 NPC472031
Remote Similarity 0.693 NPC171409
Remote Similarity 0.693 NPC96405
Remote Similarity 0.6887 NPC472111
Remote Similarity 0.6869 NPC469589
Remote Similarity 0.6852 NPC251160
Remote Similarity 0.6837 NPC258773
Remote Similarity 0.682 NPC236668
Remote Similarity 0.681 NPC329793
Remote Similarity 0.6795 NPC472068
Remote Similarity 0.6794 NPC127085
Remote Similarity 0.6789 NPC146976
Remote Similarity 0.6788 NPC177404
Remote Similarity 0.6762 NPC287437
Remote Similarity 0.6743 NPC162530
Remote Similarity 0.6743 NPC471080
Remote Similarity 0.6743 NPC469592
Remote Similarity 0.6737 NPC26872
Remote Similarity 0.6728 NPC242923
Remote Similarity 0.6727 NPC473513
Remote Similarity 0.6727 NPC12100
Remote Similarity 0.6719 NPC26850
Remote Similarity 0.6701 NPC216816
Remote Similarity 0.6697 NPC173080
Remote Similarity 0.6697 NPC472098
Remote Similarity 0.6696 NPC295228
Remote Similarity 0.6684 NPC13397
Remote Similarity 0.6682 NPC17305
Remote Similarity 0.6667 NPC201508
Remote Similarity 0.6667 NPC271215
Remote Similarity 0.6667 NPC149471
Remote Similarity 0.6667 NPC266931
Remote Similarity 0.6667 NPC118511
Remote Similarity 0.6651 NPC470164
Remote Similarity 0.6651 NPC323345
Remote Similarity 0.6636 NPC223427
Remote Similarity 0.6635 NPC79213
Remote Similarity 0.6633 NPC471178
Remote Similarity 0.6629 NPC172403
Remote Similarity 0.6623 NPC115595
Remote Similarity 0.6622 NPC469594
Remote Similarity 0.6622 NPC467439
Remote Similarity 0.6622 NPC473822
Remote Similarity 0.6621 NPC264176
Remote Similarity 0.6609 NPC255800
Remote Similarity 0.6609 NPC96584
Remote Similarity 0.6606 NPC188420
Remote Similarity 0.6605 NPC47059
Remote Similarity 0.6605 NPC165349
Remote Similarity 0.6605 NPC118832
Remote Similarity 0.6605 NPC329708
Remote Similarity 0.6605 NPC264166
Remote Similarity 0.6605 NPC274291
Remote Similarity 0.6596 NPC477796
Remote Similarity 0.6596 NPC477795
Remote Similarity 0.6596 NPC477805
Remote Similarity 0.6596 NPC477806
Remote Similarity 0.6592 NPC136924
Remote Similarity 0.659 NPC475910
Remote Similarity 0.6578 NPC122463
Remote Similarity 0.6578 NPC46970
Remote Similarity 0.6573 NPC315957
Remote Similarity 0.6573 NPC329747
Remote Similarity 0.6569 NPC176127
Remote Similarity 0.6567 NPC30540
Remote Similarity 0.6562 NPC476568
Remote Similarity 0.6562 NPC174049
Remote Similarity 0.6561 NPC50562
Remote Similarity 0.6555 NPC141915
Remote Similarity 0.6555 NPC114335
Remote Similarity 0.6555 NPC280964
Remote Similarity 0.6548 NPC24954
Remote Similarity 0.6547 NPC23614
Remote Similarity 0.6547 NPC100079
Remote Similarity 0.6535 NPC157931
Remote Similarity 0.6533 NPC476518
Remote Similarity 0.6532 NPC67658
Remote Similarity 0.653 NPC113369
Remote Similarity 0.6528 NPC210256
Remote Similarity 0.6522 NPC160666
Remote Similarity 0.652 NPC470474
Remote Similarity 0.652 NPC144114
Remote Similarity 0.6514 NPC82548
Remote Similarity 0.6514 NPC476465
Remote Similarity 0.6512 NPC66815
Remote Similarity 0.6512 NPC295898
Remote Similarity 0.6512 NPC199277
Remote Similarity 0.6512 NPC135887
Remote Similarity 0.6509 NPC208898
Remote Similarity 0.6507 NPC92111
Remote Similarity 0.6505 NPC20249
Remote Similarity 0.6505 NPC314682
Remote Similarity 0.6504 NPC210434
Remote Similarity 0.6502 NPC305984
Remote Similarity 0.6502 NPC472168
Remote Similarity 0.65 NPC14651
Remote Similarity 0.65 NPC121658
Remote Similarity 0.6495 NPC176538
Remote Similarity 0.6491 NPC2497
Remote Similarity 0.6489 NPC476567
Remote Similarity 0.6489 NPC128019
Remote Similarity 0.6489 NPC136860
Remote Similarity 0.6489 NPC472099
Remote Similarity 0.6488 NPC303374
Remote Similarity 0.6486 NPC235076
Remote Similarity 0.648 NPC285635
Remote Similarity 0.6471 NPC213206
Remote Similarity 0.6471 NPC474915
Remote Similarity 0.6471 NPC188163
Remote Similarity 0.6471 NPC316981
Remote Similarity 0.6471 NPC328750
Remote Similarity 0.6468 NPC66573
Remote Similarity 0.6464 NPC160193
Remote Similarity 0.6463 NPC187145
Remote Similarity 0.6459 NPC76748
Remote Similarity 0.6458 NPC51854
Remote Similarity 0.6456 NPC84478
Remote Similarity 0.6455 NPC471304
Remote Similarity 0.6455 NPC123976
Remote Similarity 0.6455 NPC167860
Remote Similarity 0.6453 NPC285941
Remote Similarity 0.6447 NPC124542
Remote Similarity 0.6447 NPC35761
Remote Similarity 0.6447 NPC471177
Remote Similarity 0.6447 NPC59779
Remote Similarity 0.6445 NPC307963
Remote Similarity 0.6444 NPC46451
Remote Similarity 0.6444 NPC292958
Remote Similarity 0.6442 NPC66083
Remote Similarity 0.644 NPC106295
Remote Similarity 0.644 NPC51957
Remote Similarity 0.644 NPC16107
Remote Similarity 0.644 NPC476144
Remote Similarity 0.644 NPC210437
Remote Similarity 0.6435 NPC471762
Remote Similarity 0.6435 NPC476997
Remote Similarity 0.6435 NPC237978
Remote Similarity 0.6429 NPC469390
Remote Similarity 0.6422 NPC474145
Remote Similarity 0.6422 NPC475841
Remote Similarity 0.6419 NPC249040
Remote Similarity 0.6419 NPC25897
Remote Similarity 0.6418 NPC85482
Remote Similarity 0.6417 NPC9729
Remote Similarity 0.6415 NPC280638
Remote Similarity 0.6411 NPC296527
Remote Similarity 0.641 NPC272549
Remote Similarity 0.6409 NPC174758
Remote Similarity 0.6407 NPC476996
Remote Similarity 0.6407 NPC476998
Remote Similarity 0.6407 NPC24019
Remote Similarity 0.6406 NPC7467
Remote Similarity 0.64 NPC204446
Remote Similarity 0.6396 NPC471603
Remote Similarity 0.6394 NPC61350
Remote Similarity 0.6391 NPC257851
Remote Similarity 0.639 NPC222592
Remote Similarity 0.639 NPC168486
Remote Similarity 0.6389 NPC232727
Remote Similarity 0.6386 NPC111624
Remote Similarity 0.6385 NPC473053
Remote Similarity 0.6384 NPC152768
Remote Similarity 0.6384 NPC148183
Remote Similarity 0.6379 NPC476999
Remote Similarity 0.6377 NPC284559
Remote Similarity 0.6377 NPC62069
Remote Similarity 0.6376 NPC285558
Remote Similarity 0.6373 NPC283152
Remote Similarity 0.6372 NPC213530
Remote Similarity 0.6372 NPC193267
Remote Similarity 0.6372 NPC168209
Remote Similarity 0.6368 NPC289786
Remote Similarity 0.6364 NPC476994

Drug Structure

External Identifiers

TTD   DCL000177
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9866893
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  421.10
ALogP  0.8178
MLogP  2.78
XLogP  3.019
HDA  3
HBD  0
Rotatable Bonds  10
TPSA  47.06
RO5 Violation  0