NPASS drugs

Drug Information

Drug ID:	NPD6258
Drug Name:	WIN-63759
Molecular Formula:	C25H28Cl2N2O8S
Canonical SMILES:	COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(C2=O)COC(=O)c1c(Cl)ccc(c1Cl)OCCN1CCOCC1
Standard InCHI:	InChI=1S/C25H28Cl2N2O8S/c1-15(2)17-12-16(34-3)13-20-21(17)24(30)29(38(20,32)33)14-37-25(31)22-18(26)4-5-19(23(22)27)36-11-8-28-6-9-35-10-7-28/h4-5,12-13,15H,6-11,14H2,1-3H3
Standard InCHIKey:	AGROLWZEYXFDEB-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6258

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	322
0.1-0.2	1696
0.2-0.3	6043
0.3-0.4	7668
0.4-0.5	8759
0.5-0.6	6312
0.6-0.7	90
0.7-0.8	0
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
Remote Similarity	0.6518	NPC264938
Remote Similarity	0.65	NPC149571
Remote Similarity	0.6489	NPC477258
Remote Similarity	0.6432	NPC46744
Remote Similarity	0.6432	NPC14622
Remote Similarity	0.6432	NPC215098
Remote Similarity	0.6432	NPC124302
Remote Similarity	0.6432	NPC73020
Remote Similarity	0.6432	NPC70290
Remote Similarity	0.6422	NPC35680
Remote Similarity	0.6376	NPC226652
Remote Similarity	0.6376	NPC120671
Remote Similarity	0.6376	NPC314100
Remote Similarity	0.6376	NPC72788
Remote Similarity	0.6364	NPC207971
Remote Similarity	0.6359	NPC227683
Remote Similarity	0.6346	NPC119669
Remote Similarity	0.6339	NPC141440
Remote Similarity	0.6336	NPC268077
Remote Similarity	0.633	NPC329992
Remote Similarity	0.632	NPC202771
Remote Similarity	0.632	NPC119818
Remote Similarity	0.632	NPC2173
Remote Similarity	0.632	NPC328700
Remote Similarity	0.6295	NPC477259
Remote Similarity	0.6295	NPC169387
Remote Similarity	0.629	NPC27887
Remote Similarity	0.6284	NPC67978
Remote Similarity	0.6284	NPC303581
Remote Similarity	0.6278	NPC116007
Remote Similarity	0.6273	NPC222524
Remote Similarity	0.6267	NPC86469
Remote Similarity	0.6262	NPC153631
Remote Similarity	0.6227	NPC308267
Remote Similarity	0.6226	NPC133817
Remote Similarity	0.6226	NPC476443
Remote Similarity	0.6222	NPC162694
Remote Similarity	0.6217	NPC83019
Remote Similarity	0.6217	NPC71124
Remote Similarity	0.6215	NPC3921
Remote Similarity	0.6215	NPC213529
Remote Similarity	0.6211	NPC226708
Remote Similarity	0.6195	NPC469437
Remote Similarity	0.6188	NPC473562
Remote Similarity	0.6186	NPC313375
Remote Similarity	0.6186	NPC314725
Remote Similarity	0.6175	NPC206941
Remote Similarity	0.6174	NPC204580
Remote Similarity	0.6161	NPC472606
Remote Similarity	0.615	NPC266425
Remote Similarity	0.6143	NPC99723
Remote Similarity	0.614	NPC474499
Remote Similarity	0.614	NPC135006
Remote Similarity	0.6133	NPC83511
Remote Similarity	0.613	NPC470646
Remote Similarity	0.6129	NPC315914
Remote Similarity	0.6124	NPC214239
Remote Similarity	0.6114	NPC94499
Remote Similarity	0.6104	NPC24228
Remote Similarity	0.6101	NPC474858
Remote Similarity	0.6099	NPC470422
Remote Similarity	0.6099	NPC121400
Remote Similarity	0.6099	NPC309692
Remote Similarity	0.6099	NPC329816
Remote Similarity	0.6091	NPC284236
Remote Similarity	0.6091	NPC316368
Remote Similarity	0.6087	NPC469815
Remote Similarity	0.6087	NPC469816
Remote Similarity	0.6074	NPC478048
Remote Similarity	0.6061	NPC33256
Remote Similarity	0.6053	NPC208890
Remote Similarity	0.6053	NPC166979
Remote Similarity	0.6052	NPC5374
Remote Similarity	0.6049	NPC180210
Remote Similarity	0.6049	NPC478046
Remote Similarity	0.6049	NPC321226
Remote Similarity	0.6049	NPC478047
Remote Similarity	0.6049	NPC328856
Remote Similarity	0.6049	NPC314914
Remote Similarity	0.6044	NPC45072
Remote Similarity	0.6043	NPC254957
Remote Similarity	0.6039	NPC182475
Remote Similarity	0.6025	NPC82056
Remote Similarity	0.6018	NPC102760
Remote Similarity	0.6009	NPC20395
Remote Similarity	0.6008	NPC38964
Remote Similarity	0.6008	NPC160113
Remote Similarity	0.6008	NPC476220
Remote Similarity	0.6	NPC220961
Remote Similarity	0.6	NPC86678
Remote Similarity	0.5991	NPC26353
Remote Similarity	0.5991	NPC125924
Remote Similarity	0.5983	NPC207239
Remote Similarity	0.5983	NPC237579
Remote Similarity	0.5982	NPC231198
Remote Similarity	0.5982	NPC35345
Remote Similarity	0.5981	NPC470708
Remote Similarity	0.598	NPC307682
Remote Similarity	0.5976	NPC170101
Remote Similarity	0.5975	NPC277306
Remote Similarity	0.5975	NPC469442
Remote Similarity	0.5974	NPC471812
Remote Similarity	0.5974	NPC471804
Remote Similarity	0.5973	NPC108278
Remote Similarity	0.5965	NPC18306
Remote Similarity	0.5948	NPC39409
Remote Similarity	0.5946	NPC474708
Remote Similarity	0.5943	NPC470088
Remote Similarity	0.5941	NPC194699
Remote Similarity	0.5941	NPC219350
Remote Similarity	0.5939	NPC471650
Remote Similarity	0.5935	NPC203424
Remote Similarity	0.5935	NPC206372
Remote Similarity	0.5932	NPC319774
Remote Similarity	0.5928	NPC284842
Remote Similarity	0.5926	NPC25539
Remote Similarity	0.5923	NPC471806
Remote Similarity	0.5923	NPC471807
Remote Similarity	0.5923	NPC473371
Remote Similarity	0.5923	NPC471810
Remote Similarity	0.5922	NPC154922
Remote Similarity	0.5919	NPC472032
Remote Similarity	0.5919	NPC129578
Remote Similarity	0.5916	NPC314743
Remote Similarity	0.5914	NPC476258
Remote Similarity	0.5914	NPC304837
Remote Similarity	0.5911	NPC134413
Remote Similarity	0.5911	NPC263507
Remote Similarity	0.5911	NPC45112
Remote Similarity	0.5911	NPC271958
Remote Similarity	0.5907	NPC286135
Remote Similarity	0.5906	NPC316292
Remote Similarity	0.5905	NPC316091
Remote Similarity	0.5905	NPC313386
Remote Similarity	0.5904	NPC329480
Remote Similarity	0.5901	NPC475845
Remote Similarity	0.5901	NPC49315
Remote Similarity	0.59	NPC314946
Remote Similarity	0.5896	NPC475959
Remote Similarity	0.5894	NPC86087
Remote Similarity	0.589	NPC476661
Remote Similarity	0.5889	NPC167027
Remote Similarity	0.588	NPC121100
Remote Similarity	0.588	NPC471813
Remote Similarity	0.588	NPC471805
Remote Similarity	0.5877	NPC315542
Remote Similarity	0.5877	NPC235194
Remote Similarity	0.5875	NPC257266
Remote Similarity	0.587	NPC230098
Remote Similarity	0.5869	NPC113455
Remote Similarity	0.5865	NPC474915
Remote Similarity	0.5865	NPC476662
Remote Similarity	0.5865	NPC328750
Remote Similarity	0.5865	NPC188163
Remote Similarity	0.5865	NPC213206
Remote Similarity	0.5859	NPC264922
Remote Similarity	0.5856	NPC57812
Remote Similarity	0.5856	NPC474324
Remote Similarity	0.5854	NPC311339
Remote Similarity	0.5854	NPC196708
Remote Similarity	0.5852	NPC471801
Remote Similarity	0.5852	NPC306240
Remote Similarity	0.5852	NPC475566
Remote Similarity	0.5851	NPC257728
Remote Similarity	0.5847	NPC267414
Remote Similarity	0.5841	NPC474470
Remote Similarity	0.5841	NPC474857
Remote Similarity	0.584	NPC154720
Remote Similarity	0.5839	NPC323858
Remote Similarity	0.5837	NPC471803
Remote Similarity	0.5837	NPC471651
Remote Similarity	0.5833	NPC195787
Remote Similarity	0.5833	NPC476500
Remote Similarity	0.5833	NPC282294
Remote Similarity	0.5833	NPC80472
Remote Similarity	0.5833	NPC246140
Remote Similarity	0.583	NPC221185
Remote Similarity	0.5829	NPC189908
Remote Similarity	0.5829	NPC469978
Remote Similarity	0.5827	NPC83933
Remote Similarity	0.5826	NPC214629
Remote Similarity	0.5826	NPC153365
Remote Similarity	0.5825	NPC106606
Remote Similarity	0.5819	NPC191606
Remote Similarity	0.5817	NPC314682
Remote Similarity	0.5816	NPC41216
Remote Similarity	0.5815	NPC73555
Remote Similarity	0.5815	NPC327005
Remote Similarity	0.5813	NPC234772
Remote Similarity	0.5812	NPC470099
Remote Similarity	0.5812	NPC470100
Remote Similarity	0.5811	NPC269383
Remote Similarity	0.5811	NPC151030
Remote Similarity	0.5808	NPC28160
Remote Similarity	0.5805	NPC477527
Remote Similarity	0.5805	NPC247104
Remote Similarity	0.5805	NPC112937
Remote Similarity	0.5805	NPC214901
Remote Similarity	0.5802	NPC290404
Remote Similarity	0.5802	NPC470932

Drug Structure

NPD6258 OpenBabel08211709092D 38 41 0 0 0 0 0 0 0 0999 V2000 -0.8309 -3.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -4.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6691 -2.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -5.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -4.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -4.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -6.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -4.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 -2.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -3.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -2.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -1.9067 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 0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 1.0933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -1.9067 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -4.9067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5522 -2.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1691 -1.6092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -5.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -2.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -0.4067 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 15 1 0 0 0 0 2 15 1 0 0 0 0 3 34 1 0 0 0 0 4 5 2 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 35 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 14 29 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 18 26 1 0 0 0 0 19 23 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 24 29 1 0 0 0 0 24 30 2 0 0 0 0 25 31 2 0 0 0 0 25 37 1 0 0 0 0 29 38 1 0 0 0 0 32 38 2 0 0 0 0 33 38 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010367
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	586.09
ALogP	0.6387
MLogP	2.78
XLogP	3.053
HDA	8
HBD	0
Rotatable Bonds	15
TPSA	120.06
RO5 Violation	0