Drug Information

Drug ID:  NPD3965
Drug Name:  TRIN-2755
Molecular Formula:  C20H22N4O5
Canonical SMILES:  OC(=O)CN=C(CCOc1ccc(cc1)C(=O)c1ccc(cc1)/N=N/N(C)C)[O-]
Standard InCHI:  InChI=1S/C20H22N4O5/c1-24(2)23-22-16-7-3-14(4-8-16)20(28)15-5-9-17(10-6-15)29-12-11-18(25)21-13-19(26)27/h3-10H,11-13H2,1-2H3,(H,21,25)(H,26,27)/p-1/b23-22+
Standard InCHIKey:  VJRVZEJVUUHRRS-GHVJWSGMSA-M
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3965

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 0.7753 NPC315631
Intermediate Similarity 0.7657 NPC314861
Intermediate Similarity 0.7625 NPC470392
Intermediate Similarity 0.7607 NPC471316
Intermediate Similarity 0.7556 NPC9475
Intermediate Similarity 0.7421 NPC108847
Intermediate Similarity 0.7356 NPC56635
Intermediate Similarity 0.7337 NPC288305
Intermediate Similarity 0.7297 NPC469831
Intermediate Similarity 0.7294 NPC17760
Intermediate Similarity 0.7258 NPC469829
Intermediate Similarity 0.7219 NPC313886
Intermediate Similarity 0.7211 NPC28510
Intermediate Similarity 0.7202 NPC212850
Intermediate Similarity 0.7202 NPC83289
Intermediate Similarity 0.7202 NPC189724
Intermediate Similarity 0.7186 NPC319645
Intermediate Similarity 0.7168 NPC153644
Intermediate Similarity 0.7151 NPC315829
Intermediate Similarity 0.7151 NPC290404
Intermediate Similarity 0.7143 NPC469830
Intermediate Similarity 0.7135 NPC231862
Intermediate Similarity 0.7128 NPC315542
Intermediate Similarity 0.712 NPC8467
Intermediate Similarity 0.7111 NPC299582
Intermediate Similarity 0.7062 NPC470023
Intermediate Similarity 0.7052 NPC132771
Intermediate Similarity 0.7048 NPC266425
Intermediate Similarity 0.7037 NPC235194
Intermediate Similarity 0.7035 NPC247298
Intermediate Similarity 0.7035 NPC80928
Intermediate Similarity 0.7012 NPC2596
Intermediate Similarity 0.7006 NPC58661
Intermediate Similarity 0.7 NPC57105
Remote Similarity 0.6994 NPC478039
Remote Similarity 0.6989 NPC478189
Remote Similarity 0.6985 NPC207971
Remote Similarity 0.6977 NPC314186
Remote Similarity 0.6975 NPC205946
Remote Similarity 0.6971 NPC161544
Remote Similarity 0.6966 NPC207675
Remote Similarity 0.6966 NPC212699
Remote Similarity 0.6954 NPC245974
Remote Similarity 0.695 NPC268077
Remote Similarity 0.6946 NPC169766
Remote Similarity 0.6944 NPC93653
Remote Similarity 0.6943 NPC475411
Remote Similarity 0.6935 NPC311357
Remote Similarity 0.6928 NPC282230
Remote Similarity 0.6928 NPC183348
Remote Similarity 0.6923 NPC254700
Remote Similarity 0.6915 NPC85613
Remote Similarity 0.6901 NPC314113
Remote Similarity 0.6899 NPC469954
Remote Similarity 0.6897 NPC9373
Remote Similarity 0.6886 NPC15083
Remote Similarity 0.6886 NPC470976
Remote Similarity 0.6886 NPC470977
Remote Similarity 0.6886 NPC471953
Remote Similarity 0.6886 NPC196979
Remote Similarity 0.6885 NPC127362
Remote Similarity 0.6884 NPC214368
Remote Similarity 0.6879 NPC323798
Remote Similarity 0.6878 NPC327005
Remote Similarity 0.6875 NPC263835
Remote Similarity 0.6872 NPC471825
Remote Similarity 0.6871 NPC221798
Remote Similarity 0.6867 NPC170546
Remote Similarity 0.6867 NPC66246
Remote Similarity 0.6856 NPC1820
Remote Similarity 0.6853 NPC470021
Remote Similarity 0.6833 NPC319320
Remote Similarity 0.6833 NPC287757
Remote Similarity 0.6828 NPC73280
Remote Similarity 0.6826 NPC45191
Remote Similarity 0.6821 NPC204970
Remote Similarity 0.6818 NPC234933
Remote Similarity 0.6816 NPC41216
Remote Similarity 0.6816 NPC473460
Remote Similarity 0.6813 NPC264976
Remote Similarity 0.6807 NPC325651
Remote Similarity 0.6804 NPC174629
Remote Similarity 0.68 NPC313414
Remote Similarity 0.6798 NPC198160
Remote Similarity 0.6793 NPC473502
Remote Similarity 0.6789 NPC28368
Remote Similarity 0.6786 NPC274732
Remote Similarity 0.6786 NPC244866
Remote Similarity 0.6782 NPC473422
Remote Similarity 0.678 NPC470019
Remote Similarity 0.6778 NPC10730
Remote Similarity 0.6778 NPC10875
Remote Similarity 0.6776 NPC472923
Remote Similarity 0.6776 NPC189116
Remote Similarity 0.6771 NPC132751
Remote Similarity 0.6769 NPC70340
Remote Similarity 0.6768 NPC89630
Remote Similarity 0.6766 NPC15987
Remote Similarity 0.6766 NPC238309
Remote Similarity 0.6763 NPC124269
Remote Similarity 0.6759 NPC227033
Remote Similarity 0.6748 NPC291189
Remote Similarity 0.6748 NPC471315
Remote Similarity 0.6748 NPC471314
Remote Similarity 0.6748 NPC69403
Remote Similarity 0.6747 NPC296712
Remote Similarity 0.6746 NPC297584
Remote Similarity 0.6744 NPC472243
Remote Similarity 0.6739 NPC153631
Remote Similarity 0.6735 NPC206109
Remote Similarity 0.6735 NPC114039
Remote Similarity 0.6734 NPC71124
Remote Similarity 0.673 NPC470860
Remote Similarity 0.6726 NPC326966
Remote Similarity 0.6724 NPC136095
Remote Similarity 0.6723 NPC324081
Remote Similarity 0.6721 NPC133470
Remote Similarity 0.6721 NPC475983
Remote Similarity 0.6721 NPC191863
Remote Similarity 0.6721 NPC289776
Remote Similarity 0.672 NPC315406
Remote Similarity 0.672 NPC196091
Remote Similarity 0.6715 NPC116178
Remote Similarity 0.6708 NPC256369
Remote Similarity 0.6707 NPC478147
Remote Similarity 0.6705 NPC188879
Remote Similarity 0.6705 NPC91953
Remote Similarity 0.6702 NPC279871
Remote Similarity 0.6701 NPC232872
Remote Similarity 0.6701 NPC203972
Remote Similarity 0.67 NPC87714
Remote Similarity 0.6687 NPC475236
Remote Similarity 0.6685 NPC144691
Remote Similarity 0.6685 NPC214239
Remote Similarity 0.6684 NPC475421
Remote Similarity 0.6683 NPC474077
Remote Similarity 0.6683 NPC217903
Remote Similarity 0.6683 NPC321166
Remote Similarity 0.6667 NPC472241
Remote Similarity 0.6667 NPC6570
Remote Similarity 0.6667 NPC196708
Remote Similarity 0.6667 NPC227683
Remote Similarity 0.6667 NPC306366
Remote Similarity 0.6667 NPC51345
Remote Similarity 0.6667 NPC87413
Remote Similarity 0.665 NPC471561
Remote Similarity 0.6649 NPC71205
Remote Similarity 0.6649 NPC52059
Remote Similarity 0.6649 NPC5167
Remote Similarity 0.6649 NPC470069
Remote Similarity 0.6649 NPC283810
Remote Similarity 0.6649 NPC204179
Remote Similarity 0.6649 NPC288854
Remote Similarity 0.6648 NPC182119
Remote Similarity 0.6648 NPC472242
Remote Similarity 0.6647 NPC164236
Remote Similarity 0.6647 NPC259800
Remote Similarity 0.6647 NPC282087
Remote Similarity 0.6647 NPC66384
Remote Similarity 0.6647 NPC128348
Remote Similarity 0.6647 NPC317741
Remote Similarity 0.6647 NPC318984
Remote Similarity 0.6647 NPC254741
Remote Similarity 0.6647 NPC150863
Remote Similarity 0.6647 NPC328137
Remote Similarity 0.6647 NPC241086
Remote Similarity 0.6647 NPC112192
Remote Similarity 0.6647 NPC318028
Remote Similarity 0.6647 NPC309717
Remote Similarity 0.6647 NPC189106
Remote Similarity 0.6647 NPC240593
Remote Similarity 0.6647 NPC37512
Remote Similarity 0.6647 NPC197921
Remote Similarity 0.6646 NPC293424
Remote Similarity 0.6634 NPC193238
Remote Similarity 0.6634 NPC4687
Remote Similarity 0.6634 NPC257266
Remote Similarity 0.6634 NPC308943
Remote Similarity 0.6633 NPC64140
Remote Similarity 0.6633 NPC469437
Remote Similarity 0.6633 NPC174122
Remote Similarity 0.6632 NPC474902
Remote Similarity 0.663 NPC199737
Remote Similarity 0.6629 NPC138438
Remote Similarity 0.6629 NPC469953
Remote Similarity 0.6629 NPC908
Remote Similarity 0.6629 NPC291153
Remote Similarity 0.6628 NPC125269
Remote Similarity 0.6627 NPC327457
Remote Similarity 0.6627 NPC86774
Remote Similarity 0.6618 NPC301292
Remote Similarity 0.6618 NPC313112
Remote Similarity 0.6617 NPC5374
Remote Similarity 0.6617 NPC241263
Remote Similarity 0.6616 NPC254957
Remote Similarity 0.6615 NPC270301
Remote Similarity 0.6615 NPC309692
Remote Similarity 0.6614 NPC95412
Remote Similarity 0.6614 NPC164608
Remote Similarity 0.6612 NPC63210

Drug Structure

External Identifiers

TTD   DIB014854
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  397.15
ALogP  -1.4584
MLogP  2.67
XLogP  1.894
HDA  8
HBD  1
Rotatable Bonds  14
TPSA  126.98
RO5 Violation  0