NPASS drugs

Drug Information

Drug ID:	NPD8292
Drug Name:	Txa127
Molecular Formula:	C41H62N12O11
Canonical SMILES:	CC[C@@H]([C@@H](C(=N[C@H](C(=O)N1CCC[C@H]1C(=O)O)Cc1[nH]cnc1)O)N=C([C@@H](N=C([C@H](C(C)C)N=C([C@@H](N=C([C@H](CC(=O)O)N)O)CCCNC(=N)N)O)O)Cc1ccc(cc1)O)O)C
Standard InCHI:	InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1
Standard InCHIKey:	PVHLMTREZMEJCG-GDTLVBQBSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8292

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.

Range	Similarity Score Range
0-0.1	310
0.1-0.2	2350
0.2-0.3	10117
0.3-0.4	11683
0.4-0.5	3710
0.5-0.6	2136
0.6-0.7	522
0.7-0.8	59
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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
High Similarity	0.9709	NPC328924
High Similarity	0.9515	NPC323244
Intermediate Similarity	0.8279	NPC238945
Intermediate Similarity	0.7992	NPC477633
Intermediate Similarity	0.7959	NPC477634
Intermediate Similarity	0.7845	NPC171393
Intermediate Similarity	0.7845	NPC295452
Intermediate Similarity	0.7797	NPC69843
Intermediate Similarity	0.7644	NPC473317
Intermediate Similarity	0.7625	NPC314882
Intermediate Similarity	0.7573	NPC477630
Intermediate Similarity	0.7573	NPC477635
Intermediate Similarity	0.7565	NPC326363
Intermediate Similarity	0.7557	NPC242923
Intermediate Similarity	0.7544	NPC125597
Intermediate Similarity	0.7511	NPC319232
Intermediate Similarity	0.7511	NPC24370
Intermediate Similarity	0.7447	NPC28945
Intermediate Similarity	0.7438	NPC153400
Intermediate Similarity	0.7436	NPC325976
Intermediate Similarity	0.7429	NPC74619
Intermediate Similarity	0.739	NPC315467
Intermediate Similarity	0.7364	NPC473376
Intermediate Similarity	0.7358	NPC478006
Intermediate Similarity	0.7336	NPC17305
Intermediate Similarity	0.7319	NPC220852
Intermediate Similarity	0.7319	NPC323752
Intermediate Similarity	0.7306	NPC54537
Intermediate Similarity	0.7291	NPC478009
Intermediate Similarity	0.7273	NPC64216
Intermediate Similarity	0.7247	NPC63109
Intermediate Similarity	0.7244	NPC54981
Intermediate Similarity	0.7227	NPC285343
Intermediate Similarity	0.722	NPC129486
Intermediate Similarity	0.7211	NPC314056
Intermediate Similarity	0.7198	NPC475532
Intermediate Similarity	0.7184	NPC274198
Intermediate Similarity	0.7184	NPC198254
Intermediate Similarity	0.7181	NPC282247
Intermediate Similarity	0.7181	NPC54744
Intermediate Similarity	0.7168	NPC320968
Intermediate Similarity	0.7163	NPC165285
Intermediate Similarity	0.7162	NPC12100
Intermediate Similarity	0.7154	NPC478010
Intermediate Similarity	0.7148	NPC478011
Intermediate Similarity	0.7136	NPC293917
Intermediate Similarity	0.7131	NPC89987
Intermediate Similarity	0.7126	NPC478013
Intermediate Similarity	0.7124	NPC113369
Intermediate Similarity	0.7121	NPC314176
Intermediate Similarity	0.7111	NPC71238
Intermediate Similarity	0.711	NPC280638
Intermediate Similarity	0.7101	NPC276506
Intermediate Similarity	0.71	NPC313804
Intermediate Similarity	0.71	NPC315804
Intermediate Similarity	0.71	NPC308906
Intermediate Similarity	0.7081	NPC17698
Intermediate Similarity	0.7048	NPC196243
Intermediate Similarity	0.7032	NPC477632
Intermediate Similarity	0.7032	NPC477638
Intermediate Similarity	0.7016	NPC478012
Intermediate Similarity	0.7014	NPC171317
Remote Similarity	0.6987	NPC471603
Remote Similarity	0.6964	NPC155143
Remote Similarity	0.6957	NPC61004
Remote Similarity	0.6948	NPC170302
Remote Similarity	0.6948	NPC475564
Remote Similarity	0.6948	NPC475409
Remote Similarity	0.6944	NPC150447
Remote Similarity	0.6927	NPC240130
Remote Similarity	0.6927	NPC61332
Remote Similarity	0.692	NPC214142
Remote Similarity	0.692	NPC475506
Remote Similarity	0.6916	NPC316403
Remote Similarity	0.6913	NPC75634
Remote Similarity	0.6904	NPC95240
Remote Similarity	0.6891	NPC124920
Remote Similarity	0.6891	NPC118559
Remote Similarity	0.6891	NPC34580
Remote Similarity	0.6891	NPC261251
Remote Similarity	0.6891	NPC304307
Remote Similarity	0.6885	NPC77101
Remote Similarity	0.6881	NPC56685
Remote Similarity	0.6881	NPC213629
Remote Similarity	0.688	NPC250178
Remote Similarity	0.6878	NPC35761
Remote Similarity	0.6869	NPC153554
Remote Similarity	0.6864	NPC477631
Remote Similarity	0.6862	NPC100547
Remote Similarity	0.6861	NPC473640
Remote Similarity	0.6854	NPC473546
Remote Similarity	0.685	NPC41982
Remote Similarity	0.6849	NPC477636
Remote Similarity	0.6846	NPC321592
Remote Similarity	0.6846	NPC54803
Remote Similarity	0.6845	NPC469243
Remote Similarity	0.6837	NPC473404
Remote Similarity	0.6833	NPC223409
Remote Similarity	0.6833	NPC322135
Remote Similarity	0.6832	NPC282531
Remote Similarity	0.6829	NPC39092
Remote Similarity	0.6824	NPC147983
Remote Similarity	0.6824	NPC177996
Remote Similarity	0.682	NPC186351
Remote Similarity	0.6818	NPC284888
Remote Similarity	0.6816	NPC156704
Remote Similarity	0.6814	NPC473580
Remote Similarity	0.6805	NPC14288
Remote Similarity	0.6805	NPC160666
Remote Similarity	0.68	NPC45459
Remote Similarity	0.68	NPC315491
Remote Similarity	0.6792	NPC156003
Remote Similarity	0.6792	NPC237978
Remote Similarity	0.6783	NPC223791
Remote Similarity	0.6783	NPC162860
Remote Similarity	0.6783	NPC478158
Remote Similarity	0.6783	NPC107077
Remote Similarity	0.6781	NPC478157
Remote Similarity	0.6771	NPC477639
Remote Similarity	0.6769	NPC54420
Remote Similarity	0.6766	NPC467439
Remote Similarity	0.6765	NPC130570
Remote Similarity	0.6763	NPC475544
Remote Similarity	0.6756	NPC100321
Remote Similarity	0.6749	NPC323198
Remote Similarity	0.6746	NPC223207
Remote Similarity	0.6737	NPC269270
Remote Similarity	0.6735	NPC184225
Remote Similarity	0.6734	NPC477796
Remote Similarity	0.6734	NPC477795
Remote Similarity	0.6734	NPC477805
Remote Similarity	0.6734	NPC477806
Remote Similarity	0.6731	NPC241794
Remote Similarity	0.6721	NPC33064
Remote Similarity	0.6721	NPC245055
Remote Similarity	0.6716	NPC5194
Remote Similarity	0.6716	NPC261934
Remote Similarity	0.6714	NPC290755
Remote Similarity	0.6714	NPC471771
Remote Similarity	0.6714	NPC304074
Remote Similarity	0.6709	NPC14686
Remote Similarity	0.6707	NPC41679
Remote Similarity	0.6692	NPC321939
Remote Similarity	0.6682	NPC94862
Remote Similarity	0.668	NPC476491
Remote Similarity	0.668	NPC244536
Remote Similarity	0.6667	NPC117980
Remote Similarity	0.6667	NPC74153
Remote Similarity	0.6651	NPC280022
Remote Similarity	0.664	NPC82472
Remote Similarity	0.6636	NPC94752
Remote Similarity	0.6634	NPC262166
Remote Similarity	0.6634	NPC202198
Remote Similarity	0.6624	NPC264285
Remote Similarity	0.6624	NPC110182
Remote Similarity	0.6624	NPC281049
Remote Similarity	0.6624	NPC303658
Remote Similarity	0.6624	NPC475736
Remote Similarity	0.6622	NPC329295
Remote Similarity	0.6614	NPC178858
Remote Similarity	0.6611	NPC474896
Remote Similarity	0.6602	NPC60537
Remote Similarity	0.6597	NPC136924
Remote Similarity	0.6593	NPC473814
Remote Similarity	0.6593	NPC78767
Remote Similarity	0.659	NPC119652
Remote Similarity	0.659	NPC97526
Remote Similarity	0.6583	NPC31097
Remote Similarity	0.6579	NPC213308
Remote Similarity	0.6577	NPC102959
Remote Similarity	0.6571	NPC475196
Remote Similarity	0.6569	NPC272174
Remote Similarity	0.6565	NPC75498
Remote Similarity	0.6565	NPC476098
Remote Similarity	0.656	NPC473312
Remote Similarity	0.6547	NPC60516
Remote Similarity	0.6543	NPC187145
Remote Similarity	0.6543	NPC6215
Remote Similarity	0.6542	NPC60621
Remote Similarity	0.6542	NPC475123
Remote Similarity	0.6542	NPC475204
Remote Similarity	0.6533	NPC473821
Remote Similarity	0.6533	NPC302715
Remote Similarity	0.6532	NPC17059
Remote Similarity	0.6526	NPC328649
Remote Similarity	0.6524	NPC114806
Remote Similarity	0.6516	NPC194740
Remote Similarity	0.6515	NPC46970
Remote Similarity	0.6515	NPC16352
Remote Similarity	0.6512	NPC475746
Remote Similarity	0.6509	NPC63931
Remote Similarity	0.6507	NPC326349
Remote Similarity	0.6507	NPC323336
Remote Similarity	0.6504	NPC93390
Remote Similarity	0.6496	NPC61038
Remote Similarity	0.6491	NPC306376
Remote Similarity	0.649	NPC244509
Remote Similarity	0.6489	NPC324149
Remote Similarity	0.6488	NPC229893
Remote Similarity	0.6485	NPC469717

Drug Structure

NPD8292 OpenBabel08211713002D 79 81 0 0 1 0 0 0 0 0999 V2000 -2.5664 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8555 -10.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -8.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7109 -5.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5664 -4.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2773 -12.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4939 1.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4219 -11.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4939 1.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5664 -4.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8555 -4.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5664 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8555 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1328 -11.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7992 0.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 -5.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5664 -1.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9882 -9.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 -2.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9852 -2.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8555 -9.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7109 -4.9390 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7109 -4.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4219 -1.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 -2.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1328 -8.8902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4219 -10.8659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8555 -6.4207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7109 -1.9756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7992 0.5806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8437 -8.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 -8.8902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8555 -4.4451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2773 -9.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5664 -10.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 -7.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8555 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7386 0.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8437 -11.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1328 -7.9024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8437 -10.8659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6992 -12.3476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4913 -3.1634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9882 -12.3476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3243 -1.5738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2773 -10.3720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8555 -7.4085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7109 -2.9634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5664 -9.3841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 -1.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8437 -7.9024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6992 -9.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4219 -8.8902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 -10.8659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8555 -6.4207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5664 -7.4085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8555 -1.4817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 -0.6909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4727 0.9363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9882 -7.4085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2773 -7.4085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6992 -10.3720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5546 -11.8537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6992 -13.3354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9882 -13.3354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5296 -0.6076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5664 -1.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5546 -8.8902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4219 -7.9024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 -11.8537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8555 -7.4085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5664 -6.4207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2673 1.9026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 23 2 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 25 2 0 0 0 0 13 25 1 0 0 0 0 14 46 1 0 0 0 0 15 53 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 31 1 0 0 0 0 19 24 2 0 0 0 0 19 45 1 0 0 0 0 20 45 2 0 0 0 0 20 47 1 0 0 0 0 22 4 1 1 0 0 0 22 33 1 0 0 0 0 24 47 1 0 0 0 0 25 54 1 0 0 0 0 26 18 1 1 0 0 0 26 34 1 0 0 0 0 26 42 1 0 0 0 0 27 8 1 1 0 0 0 27 35 1 0 0 0 0 27 48 1 0 0 0 0 28 16 1 6 0 0 0 28 36 1 0 0 0 0 28 49 1 0 0 0 0 29 17 1 1 0 0 0 29 39 1 0 0 0 0 29 50 1 0 0 0 0 30 40 1 1 0 0 0 30 53 1 0 0 0 0 31 55 2 0 0 0 0 31 56 1 0 0 0 0 32 21 1 1 0 0 0 32 37 1 0 0 0 0 32 51 1 0 0 0 0 33 38 1 1 0 0 0 33 52 1 0 0 0 0 34 48 2 3 0 0 0 34 57 1 0 0 0 0 35 51 2 3 0 0 0 35 58 1 0 0 0 0 36 52 2 3 0 0 0 36 59 1 0 0 0 0 37 49 2 3 0 0 0 37 60 1 0 0 0 0 38 50 2 3 0 0 0 38 61 1 0 0 0 0 39 53 1 0 0 0 0 39 62 2 0 0 0 0 40 63 2 0 0 0 0 40 64 1 0 0 0 0 41 43 2 0 0 0 0 41 44 1 0 0 0 0 41 46 1 0 0 0 0 42 65 1 0 0 0 0 42 66 1 0 0 0 0 43 67 1 0 0 0 0 44 68 1 0 0 0 0 44 69 1 0 0 0 0 46 70 1 0 0 0 0 47 71 1 0 0 0 0 54 72 1 0 0 0 0 56 73 1 0 0 0 0 57 74 1 0 0 0 0 58 75 1 0 0 0 0 59 76 1 0 0 0 0 60 77 1 0 0 0 0 61 78 1 0 0 0 0 64 79 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009302; DIB016944
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	123805
ChEBI
CAS Number

Drug Properties

Molecular Weight	898.47
ALogP	-5.0286
MLogP	3.44
XLogP	-1.678
HDA	22
HBD	13
Rotatable Bonds	41
TPSA	394.69
RO5 Violation	3