NPASS drugs

Drug Information

Drug ID:	NPD1407
Drug Name:
Molecular Formula:	C14H21NO11
Canonical SMILES:	OC[C@H]1O[C@@H](O)[C@H]([C@H]([C@H]1O)OC1OC(=C[C@H]([C@H]1O)O)C(=O)O)N=C(O)C
Standard InCHI:	InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/t5-,7-,8+,9-,10+,11-,13-,14?/m1/s1
Standard InCHIKey:	DLGJWSVWTWEWBJ-HGGSSLSASA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1407

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	61
0.1-0.2	752
0.2-0.3	5698
0.3-0.4	16558
0.4-0.5	6752
0.5-0.6	934
0.6-0.7	123
0.7-0.8	12
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	0.7297	NPC475918
Intermediate Similarity	0.7143	NPC182632
Intermediate Similarity	0.7143	NPC282705
Intermediate Similarity	0.7048	NPC209047
Intermediate Similarity	0.7048	NPC74672
Intermediate Similarity	0.7048	NPC43074
Intermediate Similarity	0.7048	NPC242503
Intermediate Similarity	0.7048	NPC139782
Intermediate Similarity	0.7009	NPC35269
Intermediate Similarity	0.7009	NPC23454
Intermediate Similarity	0.7009	NPC70323
Intermediate Similarity	0.7009	NPC262312
Remote Similarity	0.6991	NPC201128
Remote Similarity	0.6981	NPC15851
Remote Similarity	0.6981	NPC473581
Remote Similarity	0.6981	NPC309898
Remote Similarity	0.6981	NPC473604
Remote Similarity	0.6981	NPC475603
Remote Similarity	0.6981	NPC61894
Remote Similarity	0.6981	NPC186840
Remote Similarity	0.6981	NPC473950
Remote Similarity	0.6981	NPC475125
Remote Similarity	0.6981	NPC111567
Remote Similarity	0.6981	NPC263545
Remote Similarity	0.6881	NPC45313
Remote Similarity	0.6869	NPC316807
Remote Similarity	0.6852	NPC3568
Remote Similarity	0.6852	NPC256570
Remote Similarity	0.6852	NPC282088
Remote Similarity	0.6852	NPC17290
Remote Similarity	0.6852	NPC192066
Remote Similarity	0.6852	NPC54961
Remote Similarity	0.6852	NPC157353
Remote Similarity	0.6852	NPC156782
Remote Similarity	0.6852	NPC158445
Remote Similarity	0.6838	NPC29501
Remote Similarity	0.68	NPC179933
Remote Similarity	0.6737	NPC327486
Remote Similarity	0.6737	NPC327753
Remote Similarity	0.6737	NPC223174
Remote Similarity	0.6727	NPC183449
Remote Similarity	0.6727	NPC8098
Remote Similarity	0.6727	NPC197294
Remote Similarity	0.672	NPC204639
Remote Similarity	0.6698	NPC292345
Remote Similarity	0.6667	NPC326661
Remote Similarity	0.6637	NPC42320
Remote Similarity	0.6637	NPC188453
Remote Similarity	0.6579	NPC477198
Remote Similarity	0.6571	NPC470124
Remote Similarity	0.6545	NPC470283
Remote Similarity	0.6538	NPC142111
Remote Similarity	0.6538	NPC473315
Remote Similarity	0.6535	NPC315058
Remote Similarity	0.6514	NPC270005
Remote Similarity	0.6514	NPC208537
Remote Similarity	0.6476	NPC473308
Remote Similarity	0.6466	NPC74035
Remote Similarity	0.6442	NPC251026
Remote Similarity	0.6429	NPC469943
Remote Similarity	0.6429	NPC175614
Remote Similarity	0.6423	NPC6531
Remote Similarity	0.6387	NPC298484
Remote Similarity	0.6387	NPC133625
Remote Similarity	0.6385	NPC313962
Remote Similarity	0.6373	NPC474833
Remote Similarity	0.6355	NPC208473
Remote Similarity	0.6346	NPC469469
Remote Similarity	0.6341	NPC30196
Remote Similarity	0.6273	NPC303451
Remote Similarity	0.6273	NPC6414
Remote Similarity	0.6239	NPC470284
Remote Similarity	0.6239	NPC55336
Remote Similarity	0.6239	NPC470137
Remote Similarity	0.623	NPC314306
Remote Similarity	0.623	NPC273215
Remote Similarity	0.623	NPC279383
Remote Similarity	0.623	NPC268327
Remote Similarity	0.623	NPC295444
Remote Similarity	0.6226	NPC228638
Remote Similarity	0.6182	NPC39290
Remote Similarity	0.6182	NPC159369
Remote Similarity	0.6179	NPC241597
Remote Similarity	0.6174	NPC315170
Remote Similarity	0.6174	NPC313440
Remote Similarity	0.6168	NPC475035
Remote Similarity	0.6165	NPC139585
Remote Similarity	0.6165	NPC475472
Remote Similarity	0.6161	NPC61201
Remote Similarity	0.6147	NPC118077
Remote Similarity	0.6147	NPC475037
Remote Similarity	0.6147	NPC475186
Remote Similarity	0.614	NPC241911
Remote Similarity	0.614	NPC475503
Remote Similarity	0.6126	NPC327253
Remote Similarity	0.6121	NPC22149
Remote Similarity	0.6121	NPC255677
Remote Similarity	0.6121	NPC306344
Remote Similarity	0.6119	NPC119794
Remote Similarity	0.6119	NPC73829
Remote Similarity	0.6111	NPC475034
Remote Similarity	0.6098	NPC261750
Remote Similarity	0.6098	NPC1111
Remote Similarity	0.6095	NPC163362
Remote Similarity	0.6095	NPC127295
Remote Similarity	0.6083	NPC315426
Remote Similarity	0.6077	NPC469494
Remote Similarity	0.6074	NPC76999
Remote Similarity	0.6074	NPC78189
Remote Similarity	0.6071	NPC328646
Remote Similarity	0.6068	NPC298255
Remote Similarity	0.6068	NPC28304
Remote Similarity	0.6061	NPC477793
Remote Similarity	0.6061	NPC329919
Remote Similarity	0.6053	NPC170204
Remote Similarity	0.6053	NPC469543
Remote Similarity	0.6048	NPC475988
Remote Similarity	0.604	NPC132938
Remote Similarity	0.6029	NPC280941
Remote Similarity	0.6029	NPC75318
Remote Similarity	0.6029	NPC235772
Remote Similarity	0.6027	NPC475527
Remote Similarity	0.6019	NPC266718
Remote Similarity	0.6018	NPC238090
Remote Similarity	0.6018	NPC472195
Remote Similarity	0.6018	NPC320552
Remote Similarity	0.6018	NPC472196
Remote Similarity	0.6017	NPC13171
Remote Similarity	0.6017	NPC195510
Remote Similarity	0.6	NPC189629
Remote Similarity	0.6	NPC180725
Remote Similarity	0.6	NPC316133
Remote Similarity	0.6	NPC315783
Remote Similarity	0.6	NPC314361
Remote Similarity	0.6	NPC318445
Remote Similarity	0.5986	NPC100612
Remote Similarity	0.5986	NPC214821
Remote Similarity	0.5986	NPC174336
Remote Similarity	0.5986	NPC475599
Remote Similarity	0.5986	NPC187497
Remote Similarity	0.5986	NPC113620
Remote Similarity	0.5986	NPC298067
Remote Similarity	0.5985	NPC145899
Remote Similarity	0.5984	NPC474891
Remote Similarity	0.5983	NPC255175
Remote Similarity	0.5983	NPC225978
Remote Similarity	0.5983	NPC271207
Remote Similarity	0.5983	NPC206711
Remote Similarity	0.5982	NPC473311
Remote Similarity	0.5968	NPC469865
Remote Similarity	0.5968	NPC60432
Remote Similarity	0.5966	NPC267869
Remote Similarity	0.5966	NPC234304
Remote Similarity	0.5966	NPC197541
Remote Similarity	0.5966	NPC197736
Remote Similarity	0.5966	NPC284929
Remote Similarity	0.5966	NPC118761
Remote Similarity	0.5965	NPC159698
Remote Similarity	0.5963	NPC73166
Remote Similarity	0.5962	NPC314968
Remote Similarity	0.5962	NPC314772
Remote Similarity	0.5962	NPC474026
Remote Similarity	0.5956	NPC477072
Remote Similarity	0.5954	NPC313342
Remote Similarity	0.5954	NPC314451
Remote Similarity	0.5954	NPC477985
Remote Similarity	0.5954	NPC471087
Remote Similarity	0.5954	NPC314512
Remote Similarity	0.5954	NPC326386
Remote Similarity	0.5954	NPC313333
Remote Similarity	0.5952	NPC172197
Remote Similarity	0.5952	NPC274293
Remote Similarity	0.5948	NPC475646
Remote Similarity	0.5943	NPC133226
Remote Similarity	0.5943	NPC470147
Remote Similarity	0.594	NPC471086
Remote Similarity	0.5931	NPC298005
Remote Similarity	0.5931	NPC36463
Remote Similarity	0.5926	NPC316401
Remote Similarity	0.5918	NPC265699
Remote Similarity	0.5917	NPC86095
Remote Similarity	0.5915	NPC284625
Remote Similarity	0.5915	NPC69176
Remote Similarity	0.5905	NPC248775
Remote Similarity	0.5905	NPC133377
Remote Similarity	0.5905	NPC150557
Remote Similarity	0.5903	NPC61717
Remote Similarity	0.5903	NPC244380
Remote Similarity	0.5899	NPC200788
Remote Similarity	0.5899	NPC243680
Remote Similarity	0.5893	NPC285588
Remote Similarity	0.5887	NPC168758
Remote Similarity	0.5887	NPC181510
Remote Similarity	0.5887	NPC47857
Remote Similarity	0.5882	NPC222062
Remote Similarity	0.5882	NPC201191
Remote Similarity	0.5882	NPC310804
Remote Similarity	0.5882	NPC261117
Remote Similarity	0.5882	NPC250545
Remote Similarity	0.5878	NPC314629

Drug Structure

NPD1407 OpenBabel08211700192D 33 34 0 0 1 0 0 0 0 0999 V2000 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 16 1 0 0 0 0 4 15 2 3 0 0 0 4 17 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 6 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 3 1 1 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 1 0 0 0 9 14 1 0 0 0 0 9 19 1 6 0 0 0 10 11 1 0 0 0 0 10 20 1 1 0 0 0 11 26 1 1 0 0 0 12 21 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 1 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010704
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	53477707
ChEBI
CAS Number

Drug Properties

Molecular Weight	379.11
ALogP	-3.1928
MLogP	1.68
XLogP	-2.43
HDA	12
HBD	7
Rotatable Bonds	13
TPSA	198.73
RO5 Violation	2