NPASS drugs

Drug Information

Drug ID:	NPD3143
Drug Name:	tazofelone
Molecular Formula:	C18H27NO2S
Canonical SMILES:	OC1=NCSC1Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
Standard InCHI:	InChI=1S/C18H27NO2S/c1-17(2,3)12-7-11(9-14-16(21)19-10-22-14)8-13(15(12)20)18(4,5)6/h7-8,14,20H,9-10H2,1-6H3,(H,19,21)
Standard InCHIKey:	ILMMRHUILQOQGP-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3143

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	108
0.1-0.2	1129
0.2-0.3	3219
0.3-0.4	9745
0.4-0.5	7918
0.5-0.6	7538
0.6-0.7	1136
0.7-0.8	97
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	0.7937	NPC86966
Intermediate Similarity	0.7937	NPC324702
Intermediate Similarity	0.7876	NPC144682
Intermediate Similarity	0.7857	NPC112823
Intermediate Similarity	0.7769	NPC474149
Intermediate Similarity	0.7759	NPC225506
Intermediate Similarity	0.7731	NPC231705
Intermediate Similarity	0.7686	NPC258056
Intermediate Similarity	0.7672	NPC252821
Intermediate Similarity	0.7672	NPC122005
Intermediate Similarity	0.7647	NPC219286
Intermediate Similarity	0.7647	NPC99557
Intermediate Similarity	0.7632	NPC289769
Intermediate Similarity	0.7521	NPC142297
Intermediate Similarity	0.7479	NPC178902
Intermediate Similarity	0.7459	NPC470039
Intermediate Similarity	0.7436	NPC107619
Intermediate Similarity	0.7436	NPC77492
Intermediate Similarity	0.7434	NPC70436
Intermediate Similarity	0.7414	NPC8392
Intermediate Similarity	0.7373	NPC128723
Intermediate Similarity	0.7355	NPC138942
Intermediate Similarity	0.7333	NPC269212
Intermediate Similarity	0.7333	NPC168829
Intermediate Similarity	0.7328	NPC152415
Intermediate Similarity	0.7328	NPC27323
Intermediate Similarity	0.7328	NPC316301
Intermediate Similarity	0.7323	NPC317254
Intermediate Similarity	0.7317	NPC24101
Intermediate Similarity	0.7317	NPC96224
Intermediate Similarity	0.7311	NPC211885
Intermediate Similarity	0.7304	NPC204210
Intermediate Similarity	0.7304	NPC306074
Intermediate Similarity	0.7273	NPC288411
Intermediate Similarity	0.7265	NPC222146
Intermediate Similarity	0.7244	NPC118202
Intermediate Similarity	0.7227	NPC275104
Intermediate Similarity	0.7227	NPC92730
Intermediate Similarity	0.7222	NPC228425
Intermediate Similarity	0.7213	NPC243677
Intermediate Similarity	0.72	NPC13482
Intermediate Similarity	0.7177	NPC153690
Intermediate Similarity	0.7155	NPC270547
Intermediate Similarity	0.7155	NPC155908
Intermediate Similarity	0.7154	NPC271274
Intermediate Similarity	0.7143	NPC176279
Intermediate Similarity	0.7143	NPC225464
Intermediate Similarity	0.7143	NPC260323
Intermediate Similarity	0.7132	NPC82963
Intermediate Similarity	0.7132	NPC202776
Intermediate Similarity	0.713	NPC123273
Intermediate Similarity	0.713	NPC242240
Intermediate Similarity	0.713	NPC280347
Intermediate Similarity	0.713	NPC177420
Intermediate Similarity	0.713	NPC318325
Intermediate Similarity	0.713	NPC98772
Intermediate Similarity	0.7119	NPC26244
Intermediate Similarity	0.7107	NPC252105
Intermediate Similarity	0.7107	NPC51015
Intermediate Similarity	0.7103	NPC128237
Intermediate Similarity	0.7103	NPC83790
Intermediate Similarity	0.7099	NPC283760
Intermediate Similarity	0.7097	NPC228737
Intermediate Similarity	0.7097	NPC151477
Intermediate Similarity	0.7087	NPC250323
Intermediate Similarity	0.7083	NPC299762
Intermediate Similarity	0.7083	NPC33675
Intermediate Similarity	0.7077	NPC311737
Intermediate Similarity	0.7077	NPC38458
Intermediate Similarity	0.7073	NPC303141
Intermediate Similarity	0.7073	NPC47284
Intermediate Similarity	0.7069	NPC55561
Intermediate Similarity	0.7063	NPC141782
Intermediate Similarity	0.7063	NPC296683
Intermediate Similarity	0.7059	NPC473388
Intermediate Similarity	0.7054	NPC35797
Intermediate Similarity	0.7054	NPC192948
Intermediate Similarity	0.7049	NPC108497
Intermediate Similarity	0.7043	NPC113460
Intermediate Similarity	0.7043	NPC25493
Intermediate Similarity	0.704	NPC61885
Intermediate Similarity	0.704	NPC262365
Intermediate Similarity	0.704	NPC63698
Intermediate Similarity	0.7034	NPC151715
Intermediate Similarity	0.7034	NPC128062
Intermediate Similarity	0.7016	NPC310456
Intermediate Similarity	0.7016	NPC21594
Intermediate Similarity	0.7016	NPC477814
Intermediate Similarity	0.7016	NPC53740
Intermediate Similarity	0.7009	NPC304541
Intermediate Similarity	0.7008	NPC166837
Intermediate Similarity	0.7008	NPC95716
Intermediate Similarity	0.7	NPC471668
Intermediate Similarity	0.7	NPC38893
Intermediate Similarity	0.7	NPC477137
Intermediate Similarity	0.7	NPC308311
Intermediate Similarity	0.7	NPC184465
Remote Similarity	0.6983	NPC258219
Remote Similarity	0.6977	NPC268160
Remote Similarity	0.6977	NPC142599
Remote Similarity	0.6977	NPC195922
Remote Similarity	0.697	NPC268572
Remote Similarity	0.696	NPC320439
Remote Similarity	0.6957	NPC407
Remote Similarity	0.6957	NPC184169
Remote Similarity	0.6957	NPC307235
Remote Similarity	0.6957	NPC23167
Remote Similarity	0.6953	NPC46940
Remote Similarity	0.6949	NPC55903
Remote Similarity	0.6947	NPC477136
Remote Similarity	0.6947	NPC172219
Remote Similarity	0.6947	NPC304510
Remote Similarity	0.6935	NPC117115
Remote Similarity	0.6934	NPC476353
Remote Similarity	0.6929	NPC44732
Remote Similarity	0.6923	NPC147179
Remote Similarity	0.6923	NPC469719
Remote Similarity	0.6917	NPC292730
Remote Similarity	0.6917	NPC216520
Remote Similarity	0.6917	NPC132271
Remote Similarity	0.6917	NPC82664
Remote Similarity	0.6911	NPC470202
Remote Similarity	0.6905	NPC306295
Remote Similarity	0.6899	NPC263753
Remote Similarity	0.6899	NPC141003
Remote Similarity	0.6899	NPC35344
Remote Similarity	0.6894	NPC471671
Remote Similarity	0.6894	NPC154030
Remote Similarity	0.6894	NPC5932
Remote Similarity	0.6885	NPC72729
Remote Similarity	0.6885	NPC248396
Remote Similarity	0.6885	NPC48730
Remote Similarity	0.6885	NPC289381
Remote Similarity	0.6885	NPC155847
Remote Similarity	0.6885	NPC129373
Remote Similarity	0.688	NPC469913
Remote Similarity	0.688	NPC155072
Remote Similarity	0.688	NPC54765
Remote Similarity	0.6879	NPC163810
Remote Similarity	0.6875	NPC151537
Remote Similarity	0.6875	NPC225679
Remote Similarity	0.6875	NPC470770
Remote Similarity	0.6875	NPC476632
Remote Similarity	0.6875	NPC165770
Remote Similarity	0.6875	NPC77772
Remote Similarity	0.6875	NPC227553
Remote Similarity	0.6875	NPC308689
Remote Similarity	0.6875	NPC266937
Remote Similarity	0.6875	NPC322753
Remote Similarity	0.6875	NPC4493
Remote Similarity	0.687	NPC474387
Remote Similarity	0.687	NPC92
Remote Similarity	0.687	NPC474358
Remote Similarity	0.687	NPC219112
Remote Similarity	0.687	NPC155393
Remote Similarity	0.687	NPC137496
Remote Similarity	0.687	NPC308828
Remote Similarity	0.687	NPC197783
Remote Similarity	0.687	NPC469663
Remote Similarity	0.687	NPC257540
Remote Similarity	0.687	NPC247858
Remote Similarity	0.687	NPC154511
Remote Similarity	0.6866	NPC473050
Remote Similarity	0.6866	NPC473051
Remote Similarity	0.6864	NPC45040
Remote Similarity	0.686	NPC79241
Remote Similarity	0.686	NPC152097
Remote Similarity	0.686	NPC6597
Remote Similarity	0.686	NPC315921
Remote Similarity	0.6855	NPC120719
Remote Similarity	0.6855	NPC272029
Remote Similarity	0.685	NPC58865
Remote Similarity	0.685	NPC75272
Remote Similarity	0.685	NPC471954
Remote Similarity	0.6846	NPC107240
Remote Similarity	0.6846	NPC12656
Remote Similarity	0.6842	NPC126002
Remote Similarity	0.6842	NPC469644
Remote Similarity	0.6842	NPC43275
Remote Similarity	0.6842	NPC93071
Remote Similarity	0.6835	NPC478147
Remote Similarity	0.6831	NPC120114
Remote Similarity	0.6831	NPC71888
Remote Similarity	0.6829	NPC471578
Remote Similarity	0.6829	NPC477685
Remote Similarity	0.6829	NPC101025
Remote Similarity	0.6829	NPC472585
Remote Similarity	0.6822	NPC43525
Remote Similarity	0.6822	NPC177962
Remote Similarity	0.6822	NPC286222
Remote Similarity	0.6822	NPC98372
Remote Similarity	0.6822	NPC228988
Remote Similarity	0.6822	NPC471179
Remote Similarity	0.6822	NPC62867
Remote Similarity	0.6818	NPC16030
Remote Similarity	0.6818	NPC283468
Remote Similarity	0.6818	NPC476531
Remote Similarity	0.6818	NPC174087
Remote Similarity	0.6815	NPC474862
Remote Similarity	0.6809	NPC328070

Drug Structure

NPD3143 OpenBabel08211702562D 24 25 0 0 1 0 0 0 0 0999 V2000 -6.9128 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4128 -0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 -3.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1808 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 -2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 0.3364 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.0468 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -2.1636 0.0000 C 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 -5.9128 -1.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 1.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -0.6581 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 -0.6636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2044 2.3904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 18 1 0 0 0 0 6 18 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000552
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	321.18
ALogP	1.9617
MLogP	3
XLogP	5.133
HDA	2
HBD	2
Rotatable Bonds	12
TPSA	78.12
RO5 Violation	1