Drug Information

Drug ID:  NPD7134
Drug Name:  
Molecular Formula:  C28H41N7O3
Canonical SMILES:  CCN(CCCCN=c1ncc2c([nH]1)nc(c(c2)c1cc(OC)cc(c1)OC)N=C(NC(C)(C)C)O)CC
Standard InCHI:  InChI=1S/C28H41N7O3/c1-8-35(9-2)13-11-10-12-29-26-30-18-20-16-23(19-14-21(37-6)17-22(15-19)38-7)25(31-24(20)32-26)33-27(36)34-28(3,4)5/h14-18H,8-13H2,1-7H3,(H3,29,30,31,32,33,34,36)
Standard InCHIKey:  DXCUKNQANPLTEJ-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7134

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 0.734 NPC224928
Intermediate Similarity 0.7236 NPC61350
Intermediate Similarity 0.7208 NPC470474
Intermediate Similarity 0.7206 NPC473053
Intermediate Similarity 0.7178 NPC469390
Intermediate Similarity 0.7108 NPC307963
Intermediate Similarity 0.7085 NPC176127
Intermediate Similarity 0.7075 NPC476465
Intermediate Similarity 0.7068 NPC177404
Intermediate Similarity 0.7048 NPC469440
Intermediate Similarity 0.7024 NPC289786
Intermediate Similarity 0.7014 NPC264166
Intermediate Similarity 0.7014 NPC274291
Intermediate Similarity 0.7014 NPC329708
Intermediate Similarity 0.7014 NPC118832
Intermediate Similarity 0.7014 NPC47059
Intermediate Similarity 0.7014 NPC165349
Intermediate Similarity 0.701 NPC92111
Remote Similarity 0.6986 NPC329793
Remote Similarity 0.6981 NPC472111
Remote Similarity 0.6976 NPC133140
Remote Similarity 0.6976 NPC195268
Remote Similarity 0.6961 NPC76748
Remote Similarity 0.6941 NPC473822
Remote Similarity 0.6934 NPC164374
Remote Similarity 0.6934 NPC137929
Remote Similarity 0.6934 NPC285558
Remote Similarity 0.6912 NPC296527
Remote Similarity 0.6903 NPC201508
Remote Similarity 0.6893 NPC114335
Remote Similarity 0.6893 NPC280964
Remote Similarity 0.6893 NPC141915
Remote Similarity 0.6892 NPC122463
Remote Similarity 0.6881 NPC84478
Remote Similarity 0.6881 NPC62069
Remote Similarity 0.6878 NPC174049
Remote Similarity 0.6875 NPC251090
Remote Similarity 0.6863 NPC66083
Remote Similarity 0.6861 NPC130570
Remote Similarity 0.6857 NPC476578
Remote Similarity 0.6857 NPC476582
Remote Similarity 0.6857 NPC4071
Remote Similarity 0.6844 NPC157931
Remote Similarity 0.6842 NPC96584
Remote Similarity 0.6842 NPC255800
Remote Similarity 0.6837 NPC475910
Remote Similarity 0.6835 NPC478074
Remote Similarity 0.683 NPC35761
Remote Similarity 0.6825 NPC329747
Remote Similarity 0.6825 NPC176538
Remote Similarity 0.6808 NPC223427
Remote Similarity 0.68 NPC283152
Remote Similarity 0.6792 NPC31930
Remote Similarity 0.6789 NPC26679
Remote Similarity 0.6784 NPC469792
Remote Similarity 0.6784 NPC312872
Remote Similarity 0.6774 NPC471304
Remote Similarity 0.6761 NPC66815
Remote Similarity 0.6757 NPC136924
Remote Similarity 0.6754 NPC26872
Remote Similarity 0.675 NPC288943
Remote Similarity 0.6745 NPC315957
Remote Similarity 0.6745 NPC477019
Remote Similarity 0.6743 NPC208284
Remote Similarity 0.674 NPC237978
Remote Similarity 0.6736 NPC26850
Remote Similarity 0.6735 NPC471178
Remote Similarity 0.673 NPC127085
Remote Similarity 0.6729 NPC475774
Remote Similarity 0.6728 NPC185782
Remote Similarity 0.6712 NPC469594
Remote Similarity 0.6701 NPC108469
Remote Similarity 0.6699 NPC279401
Remote Similarity 0.6699 NPC79293
Remote Similarity 0.6698 NPC36229
Remote Similarity 0.6698 NPC16452
Remote Similarity 0.6698 NPC476581
Remote Similarity 0.6697 NPC8022
Remote Similarity 0.6697 NPC290689
Remote Similarity 0.6697 NPC470799
Remote Similarity 0.6683 NPC42591
Remote Similarity 0.6683 NPC85482
Remote Similarity 0.6682 NPC82548
Remote Similarity 0.6682 NPC469592
Remote Similarity 0.6682 NPC266931
Remote Similarity 0.6682 NPC471080
Remote Similarity 0.6682 NPC308906
Remote Similarity 0.6681 NPC160666
Remote Similarity 0.6667 NPC46970
Remote Similarity 0.6667 NPC476994
Remote Similarity 0.6667 NPC476997
Remote Similarity 0.6667 NPC471762
Remote Similarity 0.6667 NPC280272
Remote Similarity 0.6667 NPC208898
Remote Similarity 0.6667 NPC242923
Remote Similarity 0.6652 NPC11408
Remote Similarity 0.6651 NPC259350
Remote Similarity 0.6651 NPC223236
Remote Similarity 0.665 NPC222592
Remote Similarity 0.665 NPC168486
Remote Similarity 0.6638 NPC476996
Remote Similarity 0.6638 NPC476998
Remote Similarity 0.6636 NPC112206
Remote Similarity 0.6636 NPC202605
Remote Similarity 0.6636 NPC232727
Remote Similarity 0.6636 NPC313189
Remote Similarity 0.6623 NPC257851
Remote Similarity 0.6622 NPC310118
Remote Similarity 0.662 NPC287437
Remote Similarity 0.662 NPC210256
Remote Similarity 0.6619 NPC476565
Remote Similarity 0.6606 NPC162530
Remote Similarity 0.6599 NPC473057
Remote Similarity 0.6599 NPC118511
Remote Similarity 0.6596 NPC217554
Remote Similarity 0.6589 NPC249040
Remote Similarity 0.6583 NPC56271
Remote Similarity 0.6581 NPC30540
Remote Similarity 0.658 NPC475720
Remote Similarity 0.658 NPC469554
Remote Similarity 0.658 NPC474192
Remote Similarity 0.6575 NPC469589
Remote Similarity 0.6574 NPC476138
Remote Similarity 0.6574 NPC245816
Remote Similarity 0.657 NPC171171
Remote Similarity 0.6567 NPC259545
Remote Similarity 0.6562 NPC96321
Remote Similarity 0.6561 NPC316981
Remote Similarity 0.6561 NPC471603
Remote Similarity 0.6561 NPC94157
Remote Similarity 0.656 NPC193238
Remote Similarity 0.6548 NPC124542
Remote Similarity 0.6548 NPC471177
Remote Similarity 0.6548 NPC59779
Remote Similarity 0.6545 NPC167860
Remote Similarity 0.6545 NPC123976
Remote Similarity 0.6545 NPC11464
Remote Similarity 0.6542 NPC472066
Remote Similarity 0.6542 NPC472031
Remote Similarity 0.6542 NPC472067
Remote Similarity 0.6537 NPC476999
Remote Similarity 0.6537 NPC474798
Remote Similarity 0.6535 NPC21638
Remote Similarity 0.6535 NPC473449
Remote Similarity 0.6533 NPC213530
Remote Similarity 0.6533 NPC193267
Remote Similarity 0.6526 NPC70956
Remote Similarity 0.6526 NPC243834
Remote Similarity 0.6522 NPC314002
Remote Similarity 0.6522 NPC66777
Remote Similarity 0.652 NPC232340
Remote Similarity 0.6519 NPC471306
Remote Similarity 0.6519 NPC471321
Remote Similarity 0.6514 NPC475841
Remote Similarity 0.6514 NPC470164
Remote Similarity 0.6514 NPC261388
Remote Similarity 0.6514 NPC474145
Remote Similarity 0.6514 NPC323345
Remote Similarity 0.6513 NPC284141
Remote Similarity 0.6512 NPC234197
Remote Similarity 0.6509 NPC101543
Remote Similarity 0.6504 NPC54066
Remote Similarity 0.6504 NPC132642
Remote Similarity 0.6504 NPC469439
Remote Similarity 0.6504 NPC472099
Remote Similarity 0.65 NPC476116
Remote Similarity 0.65 NPC174758
Remote Similarity 0.6498 NPC162484
Remote Similarity 0.6496 NPC295228
Remote Similarity 0.6495 NPC72211
Remote Similarity 0.6495 NPC476568
Remote Similarity 0.6493 NPC99666
Remote Similarity 0.649 NPC204385
Remote Similarity 0.6489 NPC303658
Remote Similarity 0.6489 NPC173080
Remote Similarity 0.6486 NPC53069
Remote Similarity 0.6486 NPC296482
Remote Similarity 0.6486 NPC202768
Remote Similarity 0.6484 NPC135549
Remote Similarity 0.6482 NPC247251
Remote Similarity 0.6479 NPC13880
Remote Similarity 0.6479 NPC242209
Remote Similarity 0.6478 NPC110151
Remote Similarity 0.6478 NPC187145
Remote Similarity 0.6473 NPC51854
Remote Similarity 0.6473 NPC204717
Remote Similarity 0.6471 NPC219664
Remote Similarity 0.6468 NPC475070
Remote Similarity 0.6468 NPC193853
Remote Similarity 0.6468 NPC223077
Remote Similarity 0.6468 NPC56887
Remote Similarity 0.6468 NPC476995
Remote Similarity 0.6465 NPC7393
Remote Similarity 0.6465 NPC128823
Remote Similarity 0.6458 NPC472068
Remote Similarity 0.6457 NPC149471
Remote Similarity 0.6457 NPC271215
Remote Similarity 0.6456 NPC206201
Remote Similarity 0.6456 NPC144114
Remote Similarity 0.6452 NPC475085

Drug Structure

External Identifiers

TTD   DNC001102
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   1401
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  523.33
ALogP  0.1585
MLogP  3.44
XLogP  4.542
HDA  8
HBD  3
Rotatable Bonds  21
TPSA  115.96
RO5 Violation  1