NPASS drugs

Drug Information

Drug ID:	NPD2351
Drug Name:	alilusem
Molecular Formula:	C17H15ClN2O5S
Canonical SMILES:	Clc1ccc2c(c1)N(CC/C/2=NOS(=O)(=O)[O-])C(=O)c1ccccc1C
Standard InCHI:	InChI=1S/C17H15ClN2O5S/c1-11-4-2-3-5-13(11)17(21)20-9-8-15(19-25-26(22,23)24)14-7-6-12(18)10-16(14)20/h2-7,10H,8-9H2,1H3,(H,22,23,24)/p-1/b19-15+
Standard InCHIKey:	QQCSUWGQBREWRO-XDJHFCHBSA-M
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2351

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	285
0.1-0.2	2455
0.2-0.3	10217
0.3-0.4	12406
0.4-0.5	3765
0.5-0.6	1588
0.6-0.7	168
0.7-0.8	6
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	0.7515	NPC477887
Intermediate Similarity	0.7372	NPC325599
Intermediate Similarity	0.7273	NPC117032
Intermediate Similarity	0.7197	NPC300299
Intermediate Similarity	0.7081	NPC471574
Intermediate Similarity	0.702	NPC257490
Remote Similarity	0.6951	NPC136002
Remote Similarity	0.6918	NPC313352
Remote Similarity	0.6813	NPC470205
Remote Similarity	0.6776	NPC226143
Remote Similarity	0.6776	NPC177684
Remote Similarity	0.6776	NPC291962
Remote Similarity	0.6772	NPC280807
Remote Similarity	0.6772	NPC314431
Remote Similarity	0.6768	NPC2823
Remote Similarity	0.6748	NPC83214
Remote Similarity	0.6737	NPC134657
Remote Similarity	0.6732	NPC258531
Remote Similarity	0.6732	NPC112373
Remote Similarity	0.6732	NPC161956
Remote Similarity	0.6707	NPC207554
Remote Similarity	0.6687	NPC207428
Remote Similarity	0.6685	NPC116961
Remote Similarity	0.6667	NPC187231
Remote Similarity	0.6667	NPC192533
Remote Similarity	0.6649	NPC133003
Remote Similarity	0.6646	NPC469560
Remote Similarity	0.6645	NPC39818
Remote Similarity	0.6645	NPC268534
Remote Similarity	0.6604	NPC150863
Remote Similarity	0.6587	NPC478040
Remote Similarity	0.6562	NPC472245
Remote Similarity	0.6527	NPC238499
Remote Similarity	0.6524	NPC135601
Remote Similarity	0.6524	NPC17273
Remote Similarity	0.6524	NPC141612
Remote Similarity	0.6517	NPC471130
Remote Similarity	0.6505	NPC21429
Remote Similarity	0.6503	NPC162417
Remote Similarity	0.6503	NPC316104
Remote Similarity	0.6497	NPC88970
Remote Similarity	0.6485	NPC122553
Remote Similarity	0.648	NPC114637
Remote Similarity	0.6467	NPC315348
Remote Similarity	0.6467	NPC471164
Remote Similarity	0.6467	NPC32002
Remote Similarity	0.6464	NPC355
Remote Similarity	0.6444	NPC70949
Remote Similarity	0.6437	NPC295021
Remote Similarity	0.6429	NPC313449
Remote Similarity	0.6424	NPC471123
Remote Similarity	0.6421	NPC324091
Remote Similarity	0.641	NPC279385
Remote Similarity	0.641	NPC317564
Remote Similarity	0.641	NPC179605
Remote Similarity	0.6407	NPC130251
Remote Similarity	0.6404	NPC194881
Remote Similarity	0.6398	NPC209389
Remote Similarity	0.6393	NPC469529
Remote Similarity	0.6391	NPC277157
Remote Similarity	0.6382	NPC57051
Remote Similarity	0.6382	NPC296163
Remote Similarity	0.6382	NPC187036
Remote Similarity	0.638	NPC53044
Remote Similarity	0.6369	NPC103292
Remote Similarity	0.6364	NPC476464
Remote Similarity	0.6364	NPC84317
Remote Similarity	0.6339	NPC161861
Remote Similarity	0.6328	NPC104345
Remote Similarity	0.6323	NPC192209
Remote Similarity	0.6322	NPC66936
Remote Similarity	0.6319	NPC471943
Remote Similarity	0.6313	NPC242116
Remote Similarity	0.631	NPC315051
Remote Similarity	0.6294	NPC469537
Remote Similarity	0.6292	NPC80681
Remote Similarity	0.6292	NPC154478
Remote Similarity	0.6289	NPC254698
Remote Similarity	0.6279	NPC324445
Remote Similarity	0.6279	NPC470440
Remote Similarity	0.6278	NPC189116
Remote Similarity	0.6278	NPC265100
Remote Similarity	0.6272	NPC470301
Remote Similarity	0.6267	NPC302790
Remote Similarity	0.6264	NPC475248
Remote Similarity	0.6264	NPC63047
Remote Similarity	0.625	NPC281094
Remote Similarity	0.6243	NPC478186
Remote Similarity	0.6243	NPC254798
Remote Similarity	0.6237	NPC157583
Remote Similarity	0.6237	NPC237188
Remote Similarity	0.6235	NPC476950
Remote Similarity	0.6221	NPC472242
Remote Similarity	0.6216	NPC470548
Remote Similarity	0.6213	NPC472243
Remote Similarity	0.6211	NPC470343
Remote Similarity	0.6211	NPC472244
Remote Similarity	0.62	NPC55529
Remote Similarity	0.619	NPC159125
Remote Similarity	0.619	NPC291610
Remote Similarity	0.6188	NPC478182
Remote Similarity	0.6185	NPC478039
Remote Similarity	0.6183	NPC471743
Remote Similarity	0.6182	NPC40364
Remote Similarity	0.618	NPC29285
Remote Similarity	0.6178	NPC228515
Remote Similarity	0.6176	NPC301760
Remote Similarity	0.6173	NPC322433
Remote Similarity	0.6171	NPC473329
Remote Similarity	0.6167	NPC143457
Remote Similarity	0.6163	NPC470822
Remote Similarity	0.6163	NPC314186
Remote Similarity	0.6154	NPC65408
Remote Similarity	0.6145	NPC222029
Remote Similarity	0.6141	NPC32534
Remote Similarity	0.6135	NPC478079
Remote Similarity	0.6133	NPC476231
Remote Similarity	0.612	NPC56233
Remote Similarity	0.6117	NPC248462
Remote Similarity	0.6114	NPC300596
Remote Similarity	0.6114	NPC237649
Remote Similarity	0.6111	NPC276085
Remote Similarity	0.6111	NPC293487
Remote Similarity	0.6111	NPC79698
Remote Similarity	0.6105	NPC308197
Remote Similarity	0.6101	NPC316582
Remote Similarity	0.6101	NPC27833
Remote Similarity	0.6099	NPC271797
Remote Similarity	0.6099	NPC21174
Remote Similarity	0.6096	NPC151635
Remote Similarity	0.6091	NPC79356
Remote Similarity	0.6091	NPC102592
Remote Similarity	0.609	NPC288232
Remote Similarity	0.6085	NPC73994
Remote Similarity	0.6082	NPC22082
Remote Similarity	0.6082	NPC186284
Remote Similarity	0.608	NPC144691
Remote Similarity	0.6077	NPC27904
Remote Similarity	0.6073	NPC477003
Remote Similarity	0.6067	NPC473418
Remote Similarity	0.6067	NPC167336
Remote Similarity	0.6064	NPC14325
Remote Similarity	0.6064	NPC28848
Remote Similarity	0.6064	NPC234987
Remote Similarity	0.6056	NPC113946
Remote Similarity	0.6053	NPC470677
Remote Similarity	0.6051	NPC473763
Remote Similarity	0.6051	NPC476460
Remote Similarity	0.6051	NPC117244
Remote Similarity	0.6047	NPC472241
Remote Similarity	0.6045	NPC243756
Remote Similarity	0.6045	NPC154602
Remote Similarity	0.6044	NPC35510
Remote Similarity	0.6044	NPC253667
Remote Similarity	0.6043	NPC475594
Remote Similarity	0.604	NPC317701
Remote Similarity	0.6034	NPC473297
Remote Similarity	0.6034	NPC229055
Remote Similarity	0.6033	NPC214960
Remote Similarity	0.6033	NPC478183
Remote Similarity	0.6033	NPC279527
Remote Similarity	0.6032	NPC475094
Remote Similarity	0.6031	NPC255909
Remote Similarity	0.6031	NPC473666
Remote Similarity	0.6023	NPC109787
Remote Similarity	0.6011	NPC472260
Remote Similarity	0.6011	NPC113056
Remote Similarity	0.6011	NPC70406
Remote Similarity	0.6011	NPC138293
Remote Similarity	0.6011	NPC475607
Remote Similarity	0.6	NPC469536
Remote Similarity	0.6	NPC286994
Remote Similarity	0.6	NPC316906
Remote Similarity	0.6	NPC88110
Remote Similarity	0.599	NPC470003
Remote Similarity	0.599	NPC471742
Remote Similarity	0.5989	NPC225319
Remote Similarity	0.5988	NPC473962
Remote Similarity	0.5987	NPC172170
Remote Similarity	0.5979	NPC284775
Remote Similarity	0.5979	NPC474081
Remote Similarity	0.5978	NPC200743
Remote Similarity	0.5975	NPC264580
Remote Similarity	0.5975	NPC220698
Remote Similarity	0.5969	NPC113626
Remote Similarity	0.5968	NPC65080
Remote Similarity	0.5968	NPC91895
Remote Similarity	0.5967	NPC76982
Remote Similarity	0.5965	NPC314102
Remote Similarity	0.5965	NPC251722
Remote Similarity	0.5963	NPC475915
Remote Similarity	0.5957	NPC248862
Remote Similarity	0.5957	NPC13367
Remote Similarity	0.5957	NPC293216
Remote Similarity	0.5956	NPC176983
Remote Similarity	0.5956	NPC472120
Remote Similarity	0.5956	NPC478185
Remote Similarity	0.5956	NPC472117
Remote Similarity	0.5956	NPC472101
Remote Similarity	0.5955	NPC313889

Drug Structure

NPD2351 OpenBabel08211702172D 26 28 0 0 0 0 0 0 0 0999 V2000 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.1962 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 11 2 0 0 0 0 5 13 2 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 19 25 1 0 0 0 0 22 26 1 0 0 0 0 23 26 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 M CHG 1 22 -1 M END $$$$

External Identifiers

TTD	DIB009928
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	393.03
ALogP	-0.4946
MLogP	2.34
XLogP	3.472
HDA	5
HBD	0
Rotatable Bonds	7
TPSA	107.48
RO5 Violation	0