Drug Information

Drug ID:  NPD6219
Drug Name:  CT-2412
Molecular Formula:  C25H26ClNO2
Canonical SMILES:  COc1ccc(cc1OC1CCCC1)[C@@H](c1ccc(cc1)Cl)Cc1ccncc1
Standard InCHI:  InChI=1S/C25H26ClNO2/c1-28-24-11-8-20(17-25(24)29-22-4-2-3-5-22)23(16-18-12-14-27-15-13-18)19-6-9-21(26)10-7-19/h6-15,17,22-23H,2-5,16H2,1H3/t23-/m1/s1
Standard InCHIKey:  PUMZWWFKADZJCP-HSZRJFAPSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6219

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 0.836 NPC133140
Intermediate Similarity 0.836 NPC195268
Intermediate Similarity 0.8061 NPC477019
Intermediate Similarity 0.801 NPC4071
Intermediate Similarity 0.801 NPC476582
Intermediate Similarity 0.801 NPC476578
Intermediate Similarity 0.797 NPC290689
Intermediate Similarity 0.7903 NPC312872
Intermediate Similarity 0.79 NPC36229
Intermediate Similarity 0.79 NPC476581
Intermediate Similarity 0.79 NPC16452
Intermediate Similarity 0.7879 NPC234197
Intermediate Similarity 0.7822 NPC313189
Intermediate Similarity 0.775 NPC31930
Intermediate Similarity 0.7718 NPC251160
Intermediate Similarity 0.7718 NPC53069
Intermediate Similarity 0.7718 NPC296482
Intermediate Similarity 0.7718 NPC202768
Intermediate Similarity 0.7647 NPC135549
Intermediate Similarity 0.7633 NPC202605
Intermediate Similarity 0.7633 NPC112206
Intermediate Similarity 0.7629 NPC204385
Intermediate Similarity 0.7619 NPC473822
Intermediate Similarity 0.7604 NPC206201
Intermediate Similarity 0.7596 NPC236668
Intermediate Similarity 0.7588 NPC473053
Intermediate Similarity 0.756 NPC146976
Intermediate Similarity 0.7548 NPC171409
Intermediate Similarity 0.7548 NPC96405
Intermediate Similarity 0.7513 NPC470474
Intermediate Similarity 0.7512 NPC127085
Intermediate Similarity 0.7487 NPC289786
Intermediate Similarity 0.7465 NPC174049
Intermediate Similarity 0.7452 NPC188420
Intermediate Similarity 0.7429 NPC266931
Intermediate Similarity 0.7429 NPC271215
Intermediate Similarity 0.7429 NPC149471
Intermediate Similarity 0.7389 NPC287437
Intermediate Similarity 0.733 NPC96584
Intermediate Similarity 0.733 NPC255800
Intermediate Similarity 0.7318 NPC201508
Intermediate Similarity 0.7315 NPC122463
Intermediate Similarity 0.7311 NPC235076
Intermediate Similarity 0.7295 NPC264166
Intermediate Similarity 0.7295 NPC274291
Intermediate Similarity 0.7295 NPC165349
Intermediate Similarity 0.7295 NPC118832
Intermediate Similarity 0.7295 NPC329708
Intermediate Similarity 0.7295 NPC47059
Intermediate Similarity 0.729 NPC100079
Intermediate Similarity 0.729 NPC23614
Intermediate Similarity 0.726 NPC470164
Intermediate Similarity 0.726 NPC323345
Intermediate Similarity 0.7235 NPC210434
Intermediate Similarity 0.7212 NPC210256
Intermediate Similarity 0.7212 NPC285558
Intermediate Similarity 0.7209 NPC204446
Intermediate Similarity 0.7183 NPC162530
Intermediate Similarity 0.7176 NPC46451
Intermediate Similarity 0.7128 NPC26850
Intermediate Similarity 0.7123 NPC470020
Intermediate Similarity 0.7117 NPC24019
Intermediate Similarity 0.7111 NPC295228
Intermediate Similarity 0.7105 NPC177404
Intermediate Similarity 0.7083 NPC473513
Intermediate Similarity 0.7081 NPC475774
Intermediate Similarity 0.7079 NPC76748
Intermediate Similarity 0.7078 NPC118121
Intermediate Similarity 0.7059 NPC307963
Intermediate Similarity 0.7056 NPC316981
Intermediate Similarity 0.7054 NPC471004
Intermediate Similarity 0.7051 NPC173080
Intermediate Similarity 0.7044 NPC92111
Intermediate Similarity 0.704 NPC278525
Intermediate Similarity 0.7039 NPC224928
Intermediate Similarity 0.7039 NPC56271
Intermediate Similarity 0.703 NPC296527
Intermediate Similarity 0.7022 NPC22481
Intermediate Similarity 0.7019 NPC176538
Intermediate Similarity 0.7009 NPC208284
Remote Similarity 0.699 NPC251090
Remote Similarity 0.6987 NPC119134
Remote Similarity 0.6986 NPC232727
Remote Similarity 0.6979 NPC473057
Remote Similarity 0.6968 NPC26872
Remote Similarity 0.6963 NPC167860
Remote Similarity 0.6963 NPC123976
Remote Similarity 0.696 NPC108342
Remote Similarity 0.6957 NPC267928
Remote Similarity 0.6948 NPC82548
Remote Similarity 0.6943 NPC471178
Remote Similarity 0.6934 NPC472111
Remote Similarity 0.693 NPC182907
Remote Similarity 0.693 NPC189903
Remote Similarity 0.6927 NPC471177
Remote Similarity 0.6927 NPC124542
Remote Similarity 0.6927 NPC59779
Remote Similarity 0.6923 NPC280272
Remote Similarity 0.692 NPC246381
Remote Similarity 0.692 NPC476997
Remote Similarity 0.6919 NPC245816
Remote Similarity 0.6919 NPC476138
Remote Similarity 0.6916 NPC90875
Remote Similarity 0.6916 NPC174758
Remote Similarity 0.6916 NPC253675
Remote Similarity 0.6912 NPC3715
Remote Similarity 0.6912 NPC471593
Remote Similarity 0.6903 NPC233334
Remote Similarity 0.69 NPC166722
Remote Similarity 0.6895 NPC197141
Remote Similarity 0.6889 NPC476998
Remote Similarity 0.6889 NPC469792
Remote Similarity 0.6889 NPC476996
Remote Similarity 0.6884 NPC472168
Remote Similarity 0.6878 NPC469390
Remote Similarity 0.687 NPC471614
Remote Similarity 0.6866 NPC476287
Remote Similarity 0.6858 NPC476999
Remote Similarity 0.6845 NPC114335
Remote Similarity 0.6845 NPC141915
Remote Similarity 0.6845 NPC280964
Remote Similarity 0.6844 NPC476994
Remote Similarity 0.6834 NPC283152
Remote Similarity 0.6833 NPC54066
Remote Similarity 0.6831 NPC32002
Remote Similarity 0.6831 NPC315348
Remote Similarity 0.6821 NPC108469
Remote Similarity 0.682 NPC26679
Remote Similarity 0.6808 NPC289086
Remote Similarity 0.6804 NPC118511
Remote Similarity 0.6804 NPC170114
Remote Similarity 0.6792 NPC199277
Remote Similarity 0.6792 NPC135887
Remote Similarity 0.6789 NPC476568
Remote Similarity 0.6787 NPC213530
Remote Similarity 0.6787 NPC193267
Remote Similarity 0.6777 NPC315957
Remote Similarity 0.6777 NPC470279
Remote Similarity 0.6777 NPC19872
Remote Similarity 0.6777 NPC11017
Remote Similarity 0.6777 NPC329747
Remote Similarity 0.6767 NPC210296
Remote Similarity 0.6763 NPC99666
Remote Similarity 0.6762 NPC72211
Remote Similarity 0.6761 NPC162484
Remote Similarity 0.6759 NPC469589
Remote Similarity 0.6758 NPC470549
Remote Similarity 0.6752 NPC180668
Remote Similarity 0.6752 NPC124313
Remote Similarity 0.6752 NPC148896
Remote Similarity 0.6752 NPC471013
Remote Similarity 0.6751 NPC476518
Remote Similarity 0.6744 NPC193238
Remote Similarity 0.6738 NPC84164
Remote Similarity 0.6738 NPC207283
Remote Similarity 0.6732 NPC66083
Remote Similarity 0.6731 NPC279401
Remote Similarity 0.6731 NPC79293
Remote Similarity 0.6731 NPC329541
Remote Similarity 0.6728 NPC11464
Remote Similarity 0.6728 NPC219664
Remote Similarity 0.6727 NPC274982
Remote Similarity 0.6723 NPC475533
Remote Similarity 0.6721 NPC471312
Remote Similarity 0.6718 NPC97367
Remote Similarity 0.6717 NPC14651
Remote Similarity 0.6717 NPC121658
Remote Similarity 0.6716 NPC20249
Remote Similarity 0.6713 NPC287208
Remote Similarity 0.6713 NPC470931
Remote Similarity 0.6712 NPC308906
Remote Similarity 0.6709 NPC15406
Remote Similarity 0.6709 NPC10904
Remote Similarity 0.6698 NPC329793
Remote Similarity 0.6695 NPC475315
Remote Similarity 0.6695 NPC324619
Remote Similarity 0.6695 NPC99891
Remote Similarity 0.6695 NPC217554
Remote Similarity 0.6684 NPC471323
Remote Similarity 0.6684 NPC24954
Remote Similarity 0.6683 NPC168486
Remote Similarity 0.6683 NPC222592
Remote Similarity 0.6683 NPC61350
Remote Similarity 0.6683 NPC271792
Remote Similarity 0.6682 NPC223427
Remote Similarity 0.6682 NPC185782
Remote Similarity 0.6682 NPC174672
Remote Similarity 0.6681 NPC469554
Remote Similarity 0.6681 NPC284141
Remote Similarity 0.6681 NPC470018
Remote Similarity 0.6667 NPC264176
Remote Similarity 0.6667 NPC472098
Remote Similarity 0.6667 NPC267423
Remote Similarity 0.6667 NPC116961
Remote Similarity 0.6667 NPC70259
Remote Similarity 0.6667 NPC270515
Remote Similarity 0.6667 NPC476044
Remote Similarity 0.6667 NPC203168
Remote Similarity 0.6652 NPC74575
Remote Similarity 0.6652 NPC110151

Drug Structure

External Identifiers

TTD   DIB009577
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  407.17
ALogP  -0.4737
MLogP  3.77
XLogP  7.329
HDA  1
HBD  0
Rotatable Bonds  9
TPSA  31.35
RO5 Violation  1