NPASS drugs

Drug Information

Drug ID:	NPD6578
Drug Name:
Molecular Formula:	C26H29N5O7
Canonical SMILES:	CCO[C@@H]1OC(=O)C[C@@H]1N=C([C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)c1nccc2c1cccc2)O
Standard InCHI:	InChI=1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)/t17-,18-,19-,26+/m0/s1
Standard InCHIKey:	CXAGHAZMQSCAKJ-WAHHBDPQSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6578

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	247
0.1-0.2	1600
0.2-0.3	10389
0.3-0.4	13629
0.4-0.5	2202
0.5-0.6	1733
0.6-0.7	1017
0.7-0.8	73
0.8-0.85	0
0.85-0.9	0
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
Intermediate Similarity	0.7545	NPC281049
Intermediate Similarity	0.75	NPC478158
Intermediate Similarity	0.7455	NPC64216
Intermediate Similarity	0.7409	NPC478157
Intermediate Similarity	0.7324	NPC293917
Intermediate Similarity	0.7295	NPC235684
Intermediate Similarity	0.7285	NPC54744
Intermediate Similarity	0.7282	NPC228835
Intermediate Similarity	0.726	NPC472070
Intermediate Similarity	0.726	NPC17059
Intermediate Similarity	0.7257	NPC155444
Intermediate Similarity	0.7249	NPC191382
Intermediate Similarity	0.7249	NPC56109
Intermediate Similarity	0.724	NPC75634
Intermediate Similarity	0.7183	NPC472116
Intermediate Similarity	0.7171	NPC248041
Intermediate Similarity	0.7171	NPC283219
Intermediate Similarity	0.7171	NPC126709
Intermediate Similarity	0.7171	NPC11126
Intermediate Similarity	0.7163	NPC103361
Intermediate Similarity	0.7156	NPC473763
Intermediate Similarity	0.7156	NPC473376
Intermediate Similarity	0.7156	NPC117244
Intermediate Similarity	0.7143	NPC476874
Intermediate Similarity	0.713	NPC317752
Intermediate Similarity	0.7129	NPC94752
Intermediate Similarity	0.7103	NPC292361
Intermediate Similarity	0.7098	NPC313640
Intermediate Similarity	0.7091	NPC54420
Intermediate Similarity	0.7085	NPC471194
Intermediate Similarity	0.7085	NPC471193
Intermediate Similarity	0.7085	NPC318299
Intermediate Similarity	0.7085	NPC6865
Intermediate Similarity	0.7085	NPC153980
Intermediate Similarity	0.7085	NPC118940
Intermediate Similarity	0.7083	NPC474767
Intermediate Similarity	0.7074	NPC40455
Intermediate Similarity	0.7073	NPC267885
Intermediate Similarity	0.7072	NPC123839
Intermediate Similarity	0.7067	NPC471192
Intermediate Similarity	0.7067	NPC147983
Intermediate Similarity	0.7067	NPC177996
Intermediate Similarity	0.7062	NPC213629
Intermediate Similarity	0.7054	NPC472291
Intermediate Similarity	0.7054	NPC229348
Intermediate Similarity	0.7053	NPC469896
Intermediate Similarity	0.7048	NPC315804
Intermediate Similarity	0.7048	NPC313804
Intermediate Similarity	0.7045	NPC472064
Intermediate Similarity	0.704	NPC72956
Intermediate Similarity	0.7039	NPC84827
Intermediate Similarity	0.7039	NPC14113
Intermediate Similarity	0.7039	NPC145885
Intermediate Similarity	0.7037	NPC171317
Intermediate Similarity	0.7033	NPC477003
Intermediate Similarity	0.7032	NPC317701
Intermediate Similarity	0.7027	NPC162860
Intermediate Similarity	0.7024	NPC203468
Intermediate Similarity	0.7024	NPC110500
Intermediate Similarity	0.7024	NPC149155
Intermediate Similarity	0.7023	NPC245916
Intermediate Similarity	0.7022	NPC477979
Intermediate Similarity	0.7013	NPC24370
Intermediate Similarity	0.7013	NPC319232
Intermediate Similarity	0.7009	NPC472295
Intermediate Similarity	0.7009	NPC81802
Intermediate Similarity	0.7009	NPC247735
Intermediate Similarity	0.7009	NPC472210
Intermediate Similarity	0.7009	NPC269886
Intermediate Similarity	0.7005	NPC219336
Intermediate Similarity	0.7005	NPC123395
Intermediate Similarity	0.7	NPC475271
Intermediate Similarity	0.7	NPC476817
Remote Similarity	0.6991	NPC470732
Remote Similarity	0.6986	NPC143533
Remote Similarity	0.6986	NPC472062
Remote Similarity	0.6986	NPC472069
Remote Similarity	0.6986	NPC472063
Remote Similarity	0.6986	NPC155143
Remote Similarity	0.6983	NPC186351
Remote Similarity	0.6983	NPC476491
Remote Similarity	0.6982	NPC266249
Remote Similarity	0.6981	NPC175474
Remote Similarity	0.6981	NPC321708
Remote Similarity	0.6977	NPC135950
Remote Similarity	0.6968	NPC317373
Remote Similarity	0.6966	NPC474877
Remote Similarity	0.6959	NPC473640
Remote Similarity	0.6957	NPC15573
Remote Similarity	0.6957	NPC217372
Remote Similarity	0.6957	NPC183662
Remote Similarity	0.6952	NPC472119
Remote Similarity	0.6952	NPC207851
Remote Similarity	0.6944	NPC102592
Remote Similarity	0.6944	NPC79356
Remote Similarity	0.6942	NPC469938
Remote Similarity	0.6941	NPC475506
Remote Similarity	0.6936	NPC89987
Remote Similarity	0.6934	NPC472323
Remote Similarity	0.6933	NPC111732
Remote Similarity	0.6933	NPC475778
Remote Similarity	0.693	NPC174788
Remote Similarity	0.6927	NPC284338
Remote Similarity	0.6926	NPC229893
Remote Similarity	0.6923	NPC470729
Remote Similarity	0.6923	NPC327592
Remote Similarity	0.6923	NPC477176
Remote Similarity	0.6919	NPC133003
Remote Similarity	0.6916	NPC472097
Remote Similarity	0.6916	NPC470731
Remote Similarity	0.6909	NPC328318
Remote Similarity	0.6909	NPC328596
Remote Similarity	0.6909	NPC193761
Remote Similarity	0.6909	NPC57398
Remote Similarity	0.6907	NPC323752
Remote Similarity	0.6898	NPC294693
Remote Similarity	0.6897	NPC233380
Remote Similarity	0.6894	NPC475969
Remote Similarity	0.6894	NPC475859
Remote Similarity	0.6892	NPC472065
Remote Similarity	0.689	NPC91179
Remote Similarity	0.6888	NPC316224
Remote Similarity	0.6887	NPC62749
Remote Similarity	0.6883	NPC312942
Remote Similarity	0.6883	NPC327095
Remote Similarity	0.6881	NPC52557
Remote Similarity	0.6867	NPC472762
Remote Similarity	0.6867	NPC472846
Remote Similarity	0.6864	NPC471944
Remote Similarity	0.6856	NPC82070
Remote Similarity	0.6851	NPC470730
Remote Similarity	0.6851	NPC477175
Remote Similarity	0.6849	NPC50997
Remote Similarity	0.6849	NPC160127
Remote Similarity	0.6849	NPC100321
Remote Similarity	0.6845	NPC273532
Remote Similarity	0.6842	NPC248462
Remote Similarity	0.6842	NPC476114
Remote Similarity	0.6842	NPC36405
Remote Similarity	0.684	NPC311282
Remote Similarity	0.6837	NPC476460
Remote Similarity	0.6835	NPC106824
Remote Similarity	0.6829	NPC78020
Remote Similarity	0.6826	NPC52254
Remote Similarity	0.6825	NPC470205
Remote Similarity	0.6825	NPC102755
Remote Similarity	0.6824	NPC19170
Remote Similarity	0.6822	NPC111602
Remote Similarity	0.6822	NPC102338
Remote Similarity	0.6822	NPC63199
Remote Similarity	0.6822	NPC196251
Remote Similarity	0.682	NPC202812
Remote Similarity	0.682	NPC20593
Remote Similarity	0.682	NPC289299
Remote Similarity	0.682	NPC57994
Remote Similarity	0.6816	NPC277350
Remote Similarity	0.6816	NPC213914
Remote Similarity	0.6814	NPC82370
Remote Similarity	0.6812	NPC161861
Remote Similarity	0.6806	NPC472292
Remote Similarity	0.68	NPC107077
Remote Similarity	0.68	NPC223791
Remote Similarity	0.68	NPC209362
Remote Similarity	0.6794	NPC111275
Remote Similarity	0.6794	NPC157583
Remote Similarity	0.6793	NPC165743
Remote Similarity	0.6792	NPC165495
Remote Similarity	0.6791	NPC329858
Remote Similarity	0.6791	NPC314333
Remote Similarity	0.6791	NPC324091
Remote Similarity	0.6789	NPC472293
Remote Similarity	0.6782	NPC80681
Remote Similarity	0.678	NPC41717
Remote Similarity	0.6777	NPC191415
Remote Similarity	0.6777	NPC113626
Remote Similarity	0.6773	NPC472297
Remote Similarity	0.6773	NPC472296
Remote Similarity	0.6771	NPC25442
Remote Similarity	0.6771	NPC12944
Remote Similarity	0.677	NPC234999
Remote Similarity	0.6762	NPC213468
Remote Similarity	0.6762	NPC55772
Remote Similarity	0.6761	NPC308931
Remote Similarity	0.6761	NPC99939
Remote Similarity	0.6758	NPC262898
Remote Similarity	0.6758	NPC167710
Remote Similarity	0.6745	NPC159125
Remote Similarity	0.6744	NPC182814
Remote Similarity	0.6743	NPC220151
Remote Similarity	0.6743	NPC19692
Remote Similarity	0.6742	NPC79129
Remote Similarity	0.6742	NPC214428
Remote Similarity	0.6742	NPC470497
Remote Similarity	0.6742	NPC49196
Remote Similarity	0.6742	NPC313985
Remote Similarity	0.6742	NPC249150
Remote Similarity	0.6742	NPC81654
Remote Similarity	0.6742	NPC195461
Remote Similarity	0.6741	NPC471191
Remote Similarity	0.6741	NPC309498

Drug Structure

NPD6578 OpenBabel08211710072D 40 44 0 0 1 0 0 0 0 0999 V2000 -1.2768 5.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5044 4.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4536 3.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5876 4.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7307 -1.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4536 2.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 3.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3542 -1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0245 0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5876 1.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 0.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2581 -1.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8695 2.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5876 2.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 2.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 1.4088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8705 2.3455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9888 -0.1490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6235 -0.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2208 3.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8555 2.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6123 0.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9895 2.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 3.3095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8555 1.4088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 2.4088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 1.5637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 -0.7818 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 2.0574 -1.6828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1848 3.5029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6012 0.4837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9895 3.9088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5593 1.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 3.6608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4390 3.8604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2575 2.9088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9665 -0.4471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 37 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 15 2 0 0 0 0 7 16 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 27 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 16 22 1 0 0 0 0 17 25 1 0 0 0 0 17 28 1 1 0 0 0 18 26 1 0 0 0 0 18 29 1 1 0 0 0 19 23 1 1 0 0 0 19 31 1 0 0 0 0 20 30 1 0 0 0 0 20 32 2 0 0 0 0 21 33 2 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 27 2 0 0 0 0 23 29 2 3 0 0 0 23 34 1 0 0 0 0 24 28 1 0 0 0 0 24 35 2 0 0 0 0 25 31 1 0 0 0 0 25 36 2 0 0 0 0 26 37 1 1 0 0 0 26 38 1 0 0 0 0 28 39 1 0 0 0 0 30 31 1 0 0 0 0 34 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC005826
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	153270
ChEBI
CAS Number

Drug Properties

Molecular Weight	523.21
ALogP	-3.0058
MLogP	3
XLogP	2.188
HDA	12
HBD	2
Rotatable Bonds	9
TPSA	150.73
RO5 Violation	1