Drug Information

Drug ID:  NPD7704
Drug Name:  
Molecular Formula:  C32H38Cl2N10O4
Canonical SMILES:  ClCCN(c1ccc(cc1)C(=O)Nc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)NCCC(=N)N)CCCl
Standard InCHI:  InChI=1S/C32H38Cl2N10O4/c1-41-18-22(14-25(41)30(46)37-11-8-28(35)36)39-32(48)27-16-23(19-43(27)3)40-31(47)26-15-21(17-42(26)2)38-29(45)20-4-6-24(7-5-20)44(12-9-33)13-10-34/h4-7,14-19H,8-13H2,1-3H3,(H3,35,36)(H,37,46)(H,38,45)(H,39,48)(H,40,47)
Standard InCHIKey:  ARKYUICTMUZVEW-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7704

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 NPC270834
Intermediate Similarity 0.7876 NPC314281
Intermediate Similarity 0.7876 NPC40530
Intermediate Similarity 0.7789 NPC210123
Intermediate Similarity 0.7718 NPC317701
Intermediate Similarity 0.7525 NPC476460
Intermediate Similarity 0.7454 NPC267811
Intermediate Similarity 0.7433 NPC472260
Intermediate Similarity 0.74 NPC477003
Intermediate Similarity 0.7366 NPC304203
Intermediate Similarity 0.7363 NPC308931
Intermediate Similarity 0.7363 NPC99939
Intermediate Similarity 0.7327 NPC476527
Intermediate Similarity 0.7282 NPC326422
Intermediate Similarity 0.7249 NPC178664
Intermediate Similarity 0.7225 NPC171317
Intermediate Similarity 0.7136 NPC324091
Intermediate Similarity 0.7136 NPC469529
Intermediate Similarity 0.7116 NPC54420
Intermediate Similarity 0.7108 NPC133003
Intermediate Similarity 0.7095 NPC174281
Intermediate Similarity 0.7095 NPC475286
Intermediate Similarity 0.7083 NPC116555
Intermediate Similarity 0.7079 NPC16659
Intermediate Similarity 0.7065 NPC240088
Intermediate Similarity 0.7065 NPC473380
Intermediate Similarity 0.7051 NPC162860
Intermediate Similarity 0.7031 NPC935
Intermediate Similarity 0.7031 NPC267078
Intermediate Similarity 0.703 NPC265710
Intermediate Similarity 0.7028 NPC19696
Intermediate Similarity 0.7028 NPC136957
Intermediate Similarity 0.7005 NPC233380
Intermediate Similarity 0.7 NPC474357
Remote Similarity 0.6987 NPC470323
Remote Similarity 0.698 NPC284775
Remote Similarity 0.6967 NPC48117
Remote Similarity 0.6967 NPC476526
Remote Similarity 0.6967 NPC329765
Remote Similarity 0.6961 NPC191415
Remote Similarity 0.6948 NPC477004
Remote Similarity 0.6944 NPC473376
Remote Similarity 0.6943 NPC69843
Remote Similarity 0.6937 NPC177996
Remote Similarity 0.6937 NPC147983
Remote Similarity 0.6934 NPC167710
Remote Similarity 0.6927 NPC470205
Remote Similarity 0.6916 NPC19170
Remote Similarity 0.6887 NPC102592
Remote Similarity 0.6887 NPC79356
Remote Similarity 0.6884 NPC56233
Remote Similarity 0.6884 NPC114637
Remote Similarity 0.6878 NPC470702
Remote Similarity 0.6878 NPC473218
Remote Similarity 0.6875 NPC17059
Remote Similarity 0.6869 NPC153123
Remote Similarity 0.6869 NPC474318
Remote Similarity 0.6869 NPC268744
Remote Similarity 0.6869 NPC201266
Remote Similarity 0.6869 NPC475914
Remote Similarity 0.6869 NPC220797
Remote Similarity 0.6863 NPC11126
Remote Similarity 0.6861 NPC36405
Remote Similarity 0.6849 NPC476525
Remote Similarity 0.6847 NPC470703
Remote Similarity 0.6845 NPC102755
Remote Similarity 0.6842 NPC213629
Remote Similarity 0.6837 NPC77241
Remote Similarity 0.6837 NPC166209
Remote Similarity 0.6837 NPC269203
Remote Similarity 0.6837 NPC13456
Remote Similarity 0.6835 NPC472064
Remote Similarity 0.6833 NPC82370
Remote Similarity 0.6832 NPC161861
Remote Similarity 0.6829 NPC73994
Remote Similarity 0.6828 NPC327095
Remote Similarity 0.6828 NPC312942
Remote Similarity 0.6827 NPC94752
Remote Similarity 0.6826 NPC297862
Remote Similarity 0.6825 NPC216550
Remote Similarity 0.6824 NPC316411
Remote Similarity 0.6812 NPC228835
Remote Similarity 0.6802 NPC6865
Remote Similarity 0.6802 NPC471193
Remote Similarity 0.6802 NPC153980
Remote Similarity 0.6802 NPC471194
Remote Similarity 0.68 NPC477714
Remote Similarity 0.6798 NPC40455
Remote Similarity 0.6798 NPC476817
Remote Similarity 0.6796 NPC470677
Remote Similarity 0.6789 NPC88115
Remote Similarity 0.6784 NPC478182
Remote Similarity 0.6774 NPC472063
Remote Similarity 0.6774 NPC472062
Remote Similarity 0.6774 NPC472069
Remote Similarity 0.6774 NPC143977
Remote Similarity 0.6773 NPC476524
Remote Similarity 0.6767 NPC315062
Remote Similarity 0.6765 NPC151635
Remote Similarity 0.6759 NPC121327
Remote Similarity 0.6757 NPC72956
Remote Similarity 0.6756 NPC477715
Remote Similarity 0.6748 NPC477042
Remote Similarity 0.6744 NPC34837
Remote Similarity 0.6744 NPC474389
Remote Similarity 0.6744 NPC131887
Remote Similarity 0.6742 NPC223791
Remote Similarity 0.6742 NPC478158
Remote Similarity 0.6742 NPC107077
Remote Similarity 0.6738 NPC244897
Remote Similarity 0.6736 NPC100726
Remote Similarity 0.6732 NPC157583
Remote Similarity 0.6732 NPC83774
Remote Similarity 0.6729 NPC128244
Remote Similarity 0.6714 NPC19342
Remote Similarity 0.6713 NPC74413
Remote Similarity 0.6713 NPC284338
Remote Similarity 0.6711 NPC470731
Remote Similarity 0.6711 NPC470732
Remote Similarity 0.67 NPC54214
Remote Similarity 0.67 NPC478184
Remote Similarity 0.6698 NPC227582
Remote Similarity 0.6698 NPC134657
Remote Similarity 0.6697 NPC106757
Remote Similarity 0.6696 NPC54744
Remote Similarity 0.6695 NPC267853
Remote Similarity 0.6684 NPC251391
Remote Similarity 0.6682 NPC252338
Remote Similarity 0.6682 NPC103119
Remote Similarity 0.6682 NPC320968
Remote Similarity 0.6682 NPC473666
Remote Similarity 0.6667 NPC252572
Remote Similarity 0.6667 NPC61011
Remote Similarity 0.6667 NPC472070
Remote Similarity 0.6667 NPC63571
Remote Similarity 0.6667 NPC478157
Remote Similarity 0.6667 NPC473878
Remote Similarity 0.6667 NPC473640
Remote Similarity 0.6652 NPC75634
Remote Similarity 0.6652 NPC229893
Remote Similarity 0.6651 NPC475506
Remote Similarity 0.6651 NPC21429
Remote Similarity 0.6651 NPC46895
Remote Similarity 0.665 NPC64436
Remote Similarity 0.665 NPC471943
Remote Similarity 0.6638 NPC476491
Remote Similarity 0.6638 NPC192712
Remote Similarity 0.6637 NPC471192
Remote Similarity 0.6636 NPC293917
Remote Similarity 0.6636 NPC474180
Remote Similarity 0.6636 NPC100321
Remote Similarity 0.6636 NPC188821
Remote Similarity 0.6635 NPC310633
Remote Similarity 0.6633 NPC293487
Remote Similarity 0.6621 NPC260900
Remote Similarity 0.6621 NPC155143
Remote Similarity 0.662 NPC106824
Remote Similarity 0.6617 NPC317105
Remote Similarity 0.6615 NPC102664
Remote Similarity 0.6614 NPC65408
Remote Similarity 0.6609 NPC253987
Remote Similarity 0.6608 NPC472285
Remote Similarity 0.6608 NPC238945
Remote Similarity 0.6606 NPC472065
Remote Similarity 0.6604 NPC321708
Remote Similarity 0.66 NPC100104
Remote Similarity 0.66 NPC470680
Remote Similarity 0.659 NPC67288
Remote Similarity 0.6588 NPC111566
Remote Similarity 0.6588 NPC135601
Remote Similarity 0.6588 NPC141612
Remote Similarity 0.6588 NPC17273
Remote Similarity 0.6587 NPC91179
Remote Similarity 0.6584 NPC42372
Remote Similarity 0.6582 NPC471655
Remote Similarity 0.6578 NPC477413
Remote Similarity 0.657 NPC237188
Remote Similarity 0.656 NPC237414
Remote Similarity 0.656 NPC474767
Remote Similarity 0.6553 NPC293216
Remote Similarity 0.6552 NPC478183
Remote Similarity 0.655 NPC474492
Remote Similarity 0.6548 NPC217021
Remote Similarity 0.6548 NPC470679
Remote Similarity 0.6545 NPC57398
Remote Similarity 0.6538 NPC191382
Remote Similarity 0.6538 NPC56109
Remote Similarity 0.6537 NPC476421
Remote Similarity 0.6537 NPC28096
Remote Similarity 0.6537 NPC226835
Remote Similarity 0.6537 NPC227489
Remote Similarity 0.6533 NPC54981
Remote Similarity 0.6532 NPC63109
Remote Similarity 0.6531 NPC123906
Remote Similarity 0.6528 NPC294693
Remote Similarity 0.6526 NPC255909
Remote Similarity 0.6522 NPC14686
Remote Similarity 0.6516 NPC66642
Remote Similarity 0.6512 NPC471386
Remote Similarity 0.6507 NPC314919

Drug Structure

External Identifiers

TTD   DNC001408
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   65924
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  696.25
ALogP  -1.0747
MLogP  3.22
XLogP  2.523
HDA  14
HBD  6
Rotatable Bonds  25
TPSA  184.3
RO5 Violation  3