NPASS drugs

Drug Information

Drug ID:	NPD6670
Drug Name:
Molecular Formula:	C26H38N8O7
Canonical SMILES:	NC(=N)NCCC[C@H]1C(=NCC(=N[C@@H](CC(=O)O)C(=NCc2cc(C(=N[C@H](C(=O)N1C)C(C)C)O)ccc2)O)O)O
Standard InCHI:	InChI=1S/C26H38N8O7/c1-14(2)21-25(41)34(3)18(8-5-9-29-26(27)28)24(40)31-13-19(35)32-17(11-20(36)37)23(39)30-12-15-6-4-7-16(10-15)22(38)33-21/h4,6-7,10,14,17-18,21H,5,8-9,11-13H2,1-3H3,(H,30,39)(H,31,40)(H,32,35)(H,33,38)(H,36,37)(H4,27,28,29)/t17-,18-,21-/m0/s1
Standard InCHIKey:	TZZMWRLTTWMKCL-WFXMLNOXSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6670

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	145
0.1-0.2	819
0.2-0.3	5176
0.3-0.4	12337
0.4-0.5	9965
0.5-0.6	1967
0.6-0.7	394
0.7-0.8	83
0.8-0.85	3
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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	0.8904	NPC311658
Intermediate Similarity	0.828	NPC114806
Intermediate Similarity	0.8217	NPC24617
Intermediate Similarity	0.8065	NPC300443
Intermediate Similarity	0.7866	NPC129486
Intermediate Similarity	0.7818	NPC274198
Intermediate Similarity	0.7818	NPC198254
Intermediate Similarity	0.7784	NPC165285
Intermediate Similarity	0.7725	NPC475532
Intermediate Similarity	0.7711	NPC276506
Intermediate Similarity	0.7633	NPC196243
Intermediate Similarity	0.7582	NPC132636
Intermediate Similarity	0.7578	NPC473580
Intermediate Similarity	0.7557	NPC240130
Intermediate Similarity	0.7557	NPC61332
Intermediate Similarity	0.75	NPC469243
Intermediate Similarity	0.7471	NPC17698
Intermediate Similarity	0.7457	NPC473404
Intermediate Similarity	0.7451	NPC314835
Intermediate Similarity	0.7439	NPC1390
Intermediate Similarity	0.7439	NPC62104
Intermediate Similarity	0.7425	NPC61004
Intermediate Similarity	0.7419	NPC48202
Intermediate Similarity	0.7399	NPC153554
Intermediate Similarity	0.7394	NPC475544
Intermediate Similarity	0.7378	NPC324850
Intermediate Similarity	0.7365	NPC189116
Intermediate Similarity	0.7365	NPC223207
Intermediate Similarity	0.7337	NPC66490
Intermediate Similarity	0.7337	NPC280022
Intermediate Similarity	0.7329	NPC475168
Intermediate Similarity	0.7329	NPC7817
Intermediate Similarity	0.7321	NPC471771
Intermediate Similarity	0.7321	NPC290755
Intermediate Similarity	0.7321	NPC304074
Intermediate Similarity	0.7296	NPC314114
Intermediate Similarity	0.7285	NPC311753
Intermediate Similarity	0.7279	NPC71684
Intermediate Similarity	0.7267	NPC254798
Intermediate Similarity	0.7262	NPC5719
Intermediate Similarity	0.7262	NPC210377
Intermediate Similarity	0.7262	NPC217804
Intermediate Similarity	0.7262	NPC22883
Intermediate Similarity	0.7247	NPC94862
Intermediate Similarity	0.7239	NPC56685
Intermediate Similarity	0.7219	NPC15068
Intermediate Similarity	0.7207	NPC102959
Intermediate Similarity	0.7198	NPC477632
Intermediate Similarity	0.7198	NPC477638
Intermediate Similarity	0.7195	NPC470902
Intermediate Similarity	0.7176	NPC63040
Intermediate Similarity	0.7174	NPC477550
Intermediate Similarity	0.7174	NPC477552
Intermediate Similarity	0.7172	NPC470544
Intermediate Similarity	0.7169	NPC323336
Intermediate Similarity	0.7169	NPC326349
Intermediate Similarity	0.7167	NPC60516
Intermediate Similarity	0.7167	NPC477636
Intermediate Similarity	0.7152	NPC477937
Intermediate Similarity	0.7143	NPC97526
Intermediate Similarity	0.7143	NPC119652
Intermediate Similarity	0.7125	NPC313867
Intermediate Similarity	0.7125	NPC315266
Intermediate Similarity	0.7125	NPC316008
Intermediate Similarity	0.7123	NPC470545
Intermediate Similarity	0.7107	NPC468984
Intermediate Similarity	0.7102	NPC475564
Intermediate Similarity	0.7102	NPC475409
Intermediate Similarity	0.7102	NPC170302
Intermediate Similarity	0.7097	NPC477551
Intermediate Similarity	0.7088	NPC477631
Intermediate Similarity	0.7086	NPC101719
Intermediate Similarity	0.7081	NPC314358
Intermediate Similarity	0.7075	NPC470546
Intermediate Similarity	0.707	NPC471264
Intermediate Similarity	0.707	NPC471265
Intermediate Similarity	0.7067	NPC6975
Intermediate Similarity	0.7063	NPC314388
Intermediate Similarity	0.7063	NPC315283
Intermediate Similarity	0.7055	NPC13470
Intermediate Similarity	0.7051	NPC267237
Intermediate Similarity	0.7049	NPC302715
Intermediate Similarity	0.7047	NPC202521
Intermediate Similarity	0.703	NPC473341
Intermediate Similarity	0.702	NPC22746
Intermediate Similarity	0.702	NPC222466
Intermediate Similarity	0.7019	NPC322878
Remote Similarity	0.6994	NPC46009
Remote Similarity	0.6989	NPC473546
Remote Similarity	0.698	NPC200964
Remote Similarity	0.698	NPC476990
Remote Similarity	0.6977	NPC328649
Remote Similarity	0.6975	NPC81026
Remote Similarity	0.6973	NPC477639
Remote Similarity	0.6948	NPC111428
Remote Similarity	0.6946	NPC469903
Remote Similarity	0.6946	NPC244509
Remote Similarity	0.6943	NPC141050
Remote Similarity	0.6941	NPC241794
Remote Similarity	0.6939	NPC239357
Remote Similarity	0.6937	NPC476989
Remote Similarity	0.6933	NPC16188
Remote Similarity	0.6914	NPC266741
Remote Similarity	0.6903	NPC300315
Remote Similarity	0.6897	NPC474584
Remote Similarity	0.6897	NPC475123
Remote Similarity	0.6897	NPC475204
Remote Similarity	0.6897	NPC40234
Remote Similarity	0.6894	NPC77905
Remote Similarity	0.6887	NPC252878
Remote Similarity	0.6886	NPC39431
Remote Similarity	0.6883	NPC319766
Remote Similarity	0.6882	NPC329295
Remote Similarity	0.6879	NPC287401
Remote Similarity	0.6875	NPC471165
Remote Similarity	0.6875	NPC476259
Remote Similarity	0.6875	NPC214988
Remote Similarity	0.6868	NPC96275
Remote Similarity	0.6859	NPC255447
Remote Similarity	0.6852	NPC476978
Remote Similarity	0.6852	NPC326241
Remote Similarity	0.6848	NPC2501
Remote Similarity	0.6842	NPC46427
Remote Similarity	0.6839	NPC469666
Remote Similarity	0.6836	NPC50016
Remote Similarity	0.6832	NPC269398
Remote Similarity	0.6832	NPC168113
Remote Similarity	0.6832	NPC263493
Remote Similarity	0.6828	NPC329011
Remote Similarity	0.6826	NPC5194
Remote Similarity	0.6826	NPC261934
Remote Similarity	0.6826	NPC202198
Remote Similarity	0.6825	NPC469443
Remote Similarity	0.6824	NPC244336
Remote Similarity	0.6815	NPC246079
Remote Similarity	0.6815	NPC326966
Remote Similarity	0.6813	NPC178662
Remote Similarity	0.6813	NPC470884
Remote Similarity	0.6813	NPC98424
Remote Similarity	0.6813	NPC92784
Remote Similarity	0.6813	NPC476133
Remote Similarity	0.681	NPC209509
Remote Similarity	0.6807	NPC473491
Remote Similarity	0.6802	NPC191863
Remote Similarity	0.6802	NPC133470
Remote Similarity	0.6802	NPC289776
Remote Similarity	0.6793	NPC51047
Remote Similarity	0.679	NPC197682
Remote Similarity	0.679	NPC139326
Remote Similarity	0.679	NPC176226
Remote Similarity	0.6784	NPC469901
Remote Similarity	0.6784	NPC469902
Remote Similarity	0.6782	NPC209463
Remote Similarity	0.678	NPC158277
Remote Similarity	0.677	NPC163392
Remote Similarity	0.677	NPC239762
Remote Similarity	0.6765	NPC197743
Remote Similarity	0.6765	NPC297145
Remote Similarity	0.6763	NPC63931
Remote Similarity	0.6757	NPC197470
Remote Similarity	0.6752	NPC130309
Remote Similarity	0.675	NPC127741
Remote Similarity	0.6746	NPC476268
Remote Similarity	0.6744	NPC73655
Remote Similarity	0.6743	NPC315388
Remote Similarity	0.6743	NPC473000
Remote Similarity	0.6739	NPC246591
Remote Similarity	0.6726	NPC262166
Remote Similarity	0.6726	NPC122590
Remote Similarity	0.6725	NPC469898
Remote Similarity	0.6723	NPC306804
Remote Similarity	0.6723	NPC248670
Remote Similarity	0.6722	NPC472999
Remote Similarity	0.6713	NPC327481
Remote Similarity	0.6707	NPC324081
Remote Similarity	0.6707	NPC5620
Remote Similarity	0.6704	NPC473001
Remote Similarity	0.6701	NPC472538
Remote Similarity	0.6701	NPC471155
Remote Similarity	0.6689	NPC33742
Remote Similarity	0.6687	NPC168861
Remote Similarity	0.6685	NPC477462
Remote Similarity	0.6685	NPC477637
Remote Similarity	0.6685	NPC476227
Remote Similarity	0.6667	NPC328494
Remote Similarity	0.6667	NPC89831
Remote Similarity	0.6667	NPC162104
Remote Similarity	0.6667	NPC194671
Remote Similarity	0.6667	NPC270241
Remote Similarity	0.6667	NPC470728
Remote Similarity	0.6667	NPC269750
Remote Similarity	0.6649	NPC225400
Remote Similarity	0.6648	NPC469900
Remote Similarity	0.6647	NPC68650
Remote Similarity	0.6646	NPC68865
Remote Similarity	0.6646	NPC52748
Remote Similarity	0.6629	NPC273755
Remote Similarity	0.6627	NPC135121
Remote Similarity	0.6626	NPC469427
Remote Similarity	0.6626	NPC469426

Drug Structure

NPD6670 OpenBabel08211710072D 50 51 0 0 1 0 0 0 0 0999 V2000 -2.6124 -2.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3116 -0.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6428 0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3478 -3.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4608 1.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9598 -4.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4756 -3.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 1.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8028 2.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6713 -2.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8356 -4.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7017 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 -1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 -5.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6865 -2.7057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3445 -0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3141 -2.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 -1.7057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6428 -3.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3445 -3.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 0.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6428 -0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4304 1.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0884 1.0209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4152 2.1343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7876 2.7267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7017 -4.4115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8356 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6865 -1.7057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 -2.7057 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 5.2105 -0.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2989 -2.2870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9720 -1.1736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5088 -4.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2105 -4.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 1.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5088 -0.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7312 0.2549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0580 1.3682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 3.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1297 3.6664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2105 0.7340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6148 -0.4076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5088 -5.1454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2105 -5.1454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9848 2.1736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 34 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 15 1 0 0 0 0 7 16 2 0 0 0 0 9 29 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 13 19 1 0 0 0 0 13 31 1 0 0 0 0 16 22 1 0 0 0 0 17 11 1 1 0 0 0 17 23 1 0 0 0 0 17 32 1 0 0 0 0 18 8 1 1 0 0 0 18 24 1 0 0 0 0 18 34 1 0 0 0 0 19 32 2 3 0 0 0 19 35 1 0 0 0 0 20 36 2 0 0 0 0 20 37 1 0 0 0 0 21 14 1 1 0 0 0 21 25 1 0 0 0 0 21 33 1 0 0 0 0 22 33 2 3 0 0 0 22 38 1 0 0 0 0 23 30 2 3 0 0 0 23 39 1 0 0 0 0 24 31 2 3 0 0 0 24 40 1 0 0 0 0 25 34 1 0 0 0 0 25 41 2 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 35 46 1 0 0 0 0 37 47 1 0 0 0 0 38 48 1 0 0 0 0 39 49 1 0 0 0 0 40 50 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003546
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10031011
ChEBI
CAS Number

Drug Properties

Molecular Weight	574.29
ALogP	-2.4106
MLogP	2.67
XLogP	0.443
HDA	15
HBD	8
Rotatable Bonds	17
TPSA	249.87
RO5 Violation	2