Drug Information

Drug ID:  NPD6389
Drug Name:  
Molecular Formula:  C25H36N2O2S
Canonical SMILES:  O=C(N(CCc1ccccn1)C)CCSc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
Standard InCHI:  InChI=1S/C25H36N2O2S/c1-24(2,3)20-16-19(17-21(23(20)29)25(4,5)6)30-15-12-22(28)27(7)14-11-18-10-8-9-13-26-18/h8-10,13,16-17,29H,11-12,14-15H2,1-7H3
Standard InCHIKey:  YPPRSIHNTQEZCJ-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6389

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 0.7772 NPC471178
Intermediate Similarity 0.776 NPC124542
Intermediate Similarity 0.776 NPC471177
Intermediate Similarity 0.776 NPC59779
Intermediate Similarity 0.734 NPC473057
Intermediate Similarity 0.7194 NPC222592
Intermediate Similarity 0.7194 NPC168486
Intermediate Similarity 0.7163 NPC200836
Intermediate Similarity 0.7107 NPC271792
Intermediate Similarity 0.7079 NPC3715
Intermediate Similarity 0.7068 NPC97367
Intermediate Similarity 0.7056 NPC248462
Intermediate Similarity 0.7033 NPC211813
Intermediate Similarity 0.702 NPC249662
Intermediate Similarity 0.701 NPC314940
Intermediate Similarity 0.701 NPC473764
Intermediate Similarity 0.7 NPC53144
Intermediate Similarity 0.7 NPC143325
Remote Similarity 0.6995 NPC108469
Remote Similarity 0.6963 NPC25899
Remote Similarity 0.6941 NPC313804
Remote Similarity 0.6941 NPC315804
Remote Similarity 0.6939 NPC471294
Remote Similarity 0.6931 NPC171171
Remote Similarity 0.6907 NPC98187
Remote Similarity 0.6881 NPC314002
Remote Similarity 0.6875 NPC78767
Remote Similarity 0.6875 NPC90229
Remote Similarity 0.6875 NPC473814
Remote Similarity 0.6875 NPC224928
Remote Similarity 0.6872 NPC44161
Remote Similarity 0.6869 NPC203754
Remote Similarity 0.6869 NPC150048
Remote Similarity 0.6869 NPC477111
Remote Similarity 0.686 NPC93390
Remote Similarity 0.6859 NPC129721
Remote Similarity 0.6845 NPC99666
Remote Similarity 0.6845 NPC324149
Remote Similarity 0.6839 NPC48192
Remote Similarity 0.6834 NPC64436
Remote Similarity 0.6832 NPC204717
Remote Similarity 0.6825 NPC300183
Remote Similarity 0.6814 NPC206251
Remote Similarity 0.6814 NPC74382
Remote Similarity 0.6812 NPC329541
Remote Similarity 0.6808 NPC475070
Remote Similarity 0.6806 NPC85273
Remote Similarity 0.6802 NPC252590
Remote Similarity 0.6798 NPC295158
Remote Similarity 0.6794 NPC156704
Remote Similarity 0.6782 NPC220765
Remote Similarity 0.678 NPC183805
Remote Similarity 0.678 NPC471311
Remote Similarity 0.678 NPC471313
Remote Similarity 0.6771 NPC478141
Remote Similarity 0.6768 NPC259545
Remote Similarity 0.6763 NPC471448
Remote Similarity 0.6762 NPC212213
Remote Similarity 0.6761 NPC75498
Remote Similarity 0.6756 NPC60006
Remote Similarity 0.6753 NPC177404
Remote Similarity 0.6753 NPC315214
Remote Similarity 0.6753 NPC47298
Remote Similarity 0.6736 NPC84508
Remote Similarity 0.6732 NPC238242
Remote Similarity 0.6732 NPC46580
Remote Similarity 0.6731 NPC289786
Remote Similarity 0.6729 NPC165349
Remote Similarity 0.6729 NPC47059
Remote Similarity 0.6729 NPC264166
Remote Similarity 0.6729 NPC274291
Remote Similarity 0.6729 NPC118832
Remote Similarity 0.6729 NPC329708
Remote Similarity 0.6728 NPC309845
Remote Similarity 0.6722 NPC256893
Remote Similarity 0.6718 NPC32028
Remote Similarity 0.6718 NPC159319
Remote Similarity 0.6717 NPC158129
Remote Similarity 0.6716 NPC232340
Remote Similarity 0.6715 NPC473763
Remote Similarity 0.6715 NPC117244
Remote Similarity 0.6714 NPC77555
Remote Similarity 0.6714 NPC272483
Remote Similarity 0.6714 NPC74153
Remote Similarity 0.67 NPC133306
Remote Similarity 0.6699 NPC146724
Remote Similarity 0.6698 NPC477113
Remote Similarity 0.6683 NPC477976
Remote Similarity 0.6682 NPC237740
Remote Similarity 0.6682 NPC174672
Remote Similarity 0.6681 NPC477516
Remote Similarity 0.6681 NPC319232
Remote Similarity 0.6681 NPC24370
Remote Similarity 0.6667 NPC63562
Remote Similarity 0.6667 NPC248454
Remote Similarity 0.6667 NPC91895
Remote Similarity 0.6667 NPC202605
Remote Similarity 0.6667 NPC316403
Remote Similarity 0.6667 NPC60553
Remote Similarity 0.6667 NPC112206
Remote Similarity 0.6667 NPC242209
Remote Similarity 0.6653 NPC153400
Remote Similarity 0.6652 NPC186351
Remote Similarity 0.6651 NPC473821
Remote Similarity 0.6651 NPC106937
Remote Similarity 0.6651 NPC472259
Remote Similarity 0.6651 NPC476167
Remote Similarity 0.665 NPC41717
Remote Similarity 0.6649 NPC280853
Remote Similarity 0.6637 NPC245348
Remote Similarity 0.6622 NPC122463
Remote Similarity 0.662 NPC315491
Remote Similarity 0.662 NPC45459
Remote Similarity 0.6618 NPC32771
Remote Similarity 0.6618 NPC255909
Remote Similarity 0.6618 NPC224327
Remote Similarity 0.6615 NPC63338
Remote Similarity 0.6615 NPC131718
Remote Similarity 0.6615 NPC322976
Remote Similarity 0.6615 NPC324203
Remote Similarity 0.6614 NPC161292
Remote Similarity 0.6613 NPC285016
Remote Similarity 0.6613 NPC245657
Remote Similarity 0.6604 NPC239954
Remote Similarity 0.6604 NPC192315
Remote Similarity 0.6603 NPC56170
Remote Similarity 0.6603 NPC133140
Remote Similarity 0.6603 NPC195268
Remote Similarity 0.6602 NPC94752
Remote Similarity 0.6598 NPC132680
Remote Similarity 0.6598 NPC269919
Remote Similarity 0.6596 NPC39092
Remote Similarity 0.6595 NPC477549
Remote Similarity 0.6595 NPC471596
Remote Similarity 0.6594 NPC326363
Remote Similarity 0.659 NPC193238
Remote Similarity 0.6585 NPC207851
Remote Similarity 0.6584 NPC184964
Remote Similarity 0.6583 NPC126481
Remote Similarity 0.6579 NPC257142
Remote Similarity 0.6576 NPC328029
Remote Similarity 0.6574 NPC470500
Remote Similarity 0.6571 NPC45850
Remote Similarity 0.6571 NPC198673
Remote Similarity 0.6567 NPC184225
Remote Similarity 0.6562 NPC269270
Remote Similarity 0.6561 NPC316181
Remote Similarity 0.6561 NPC74562
Remote Similarity 0.6561 NPC151781
Remote Similarity 0.656 NPC82548
Remote Similarity 0.656 NPC287208
Remote Similarity 0.6552 NPC164340
Remote Similarity 0.6552 NPC475635
Remote Similarity 0.6548 NPC311276
Remote Similarity 0.6547 NPC469727
Remote Similarity 0.6542 NPC213308
Remote Similarity 0.654 NPC294693
Remote Similarity 0.6538 NPC472289
Remote Similarity 0.6537 NPC163055
Remote Similarity 0.6535 NPC214980
Remote Similarity 0.6535 NPC134586
Remote Similarity 0.6533 NPC14686
Remote Similarity 0.653 NPC61038
Remote Similarity 0.653 NPC174758
Remote Similarity 0.6528 NPC469760
Remote Similarity 0.6528 NPC469786
Remote Similarity 0.6528 NPC469765
Remote Similarity 0.6528 NPC469763
Remote Similarity 0.6528 NPC25008
Remote Similarity 0.6528 NPC259644
Remote Similarity 0.6528 NPC475774
Remote Similarity 0.6528 NPC73952
Remote Similarity 0.6526 NPC220523
Remote Similarity 0.6526 NPC168911
Remote Similarity 0.6518 NPC314270
Remote Similarity 0.6516 NPC75726
Remote Similarity 0.6516 NPC31385
Remote Similarity 0.6516 NPC251160
Remote Similarity 0.6516 NPC110602
Remote Similarity 0.6515 NPC477975
Remote Similarity 0.6514 NPC53344
Remote Similarity 0.6509 NPC220852
Remote Similarity 0.6509 NPC323752
Remote Similarity 0.6508 NPC471323
Remote Similarity 0.6508 NPC471598
Remote Similarity 0.6507 NPC6215
Remote Similarity 0.6505 NPC190007
Remote Similarity 0.6505 NPC471594
Remote Similarity 0.6505 NPC320394
Remote Similarity 0.6505 NPC165495
Remote Similarity 0.6502 NPC96890
Remote Similarity 0.6502 NPC469928
Remote Similarity 0.6502 NPC330009
Remote Similarity 0.6502 NPC211997
Remote Similarity 0.6502 NPC283152
Remote Similarity 0.6502 NPC477110
Remote Similarity 0.65 NPC11464
Remote Similarity 0.65 NPC5145
Remote Similarity 0.65 NPC212125
Remote Similarity 0.6498 NPC16452

Drug Structure

External Identifiers

TTD   DCL000590
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   188931
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  428.25
ALogP  2.4802
MLogP  3.66
XLogP  6.819
HDA  3
HBD  1
Rotatable Bonds  18
TPSA  78.73
RO5 Violation  1