NPASS drugs

Drug Information

Drug ID:	NPD6604
Drug Name:	CS-3030
Molecular Formula:	C26H31FN6O6S
Canonical SMILES:	F/C(=Cc1cccc(c1)C(=N)N)/CN(S(=O)(=O)CC(=O)O)c1ccc(c(c1)C(=N)O)OC1CCN(CC1)C(=N)C
Standard InCHI:	InChI=1S/C26H31FN6O6S/c1-16(28)32-9-7-21(8-10-32)39-23-6-5-20(13-22(23)26(31)36)33(40(37,38)15-24(34)35)14-19(27)12-17-3-2-4-18(11-17)25(29)30/h2-6,11-13,21,28H,7-10,14-15H2,1H3,(H3,29,30)(H2,31,36)(H,34,35)/b19-12-,28-16?
Standard InCHIKey:	MTJXMCACYDBYBN-HVOBRCNWSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6604

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	192
0.1-0.2	1378
0.2-0.3	8390
0.3-0.4	4456
0.4-0.5	10701
0.5-0.6	5505
0.6-0.7	266
0.7-0.8	2
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	0.735	NPC475411
Intermediate Similarity	0.7005	NPC314948
Remote Similarity	0.6947	NPC315257
Remote Similarity	0.6923	NPC478049
Remote Similarity	0.6818	NPC474881
Remote Similarity	0.6735	NPC204179
Remote Similarity	0.6667	NPC473432
Remote Similarity	0.6635	NPC474059
Remote Similarity	0.6633	NPC199737
Remote Similarity	0.6603	NPC28510
Remote Similarity	0.6582	NPC306366
Remote Similarity	0.6552	NPC127082
Remote Similarity	0.6552	NPC474902
Remote Similarity	0.6552	NPC283152
Remote Similarity	0.654	NPC471825
Remote Similarity	0.6515	NPC292143
Remote Similarity	0.6515	NPC139506
Remote Similarity	0.6505	NPC469831
Remote Similarity	0.6459	NPC232872
Remote Similarity	0.6459	NPC66083
Remote Similarity	0.6452	NPC311357
Remote Similarity	0.6436	NPC474814
Remote Similarity	0.6436	NPC112336
Remote Similarity	0.6411	NPC33902
Remote Similarity	0.6411	NPC276674
Remote Similarity	0.6409	NPC198160
Remote Similarity	0.6408	NPC283999
Remote Similarity	0.6402	NPC162653
Remote Similarity	0.6394	NPC320394
Remote Similarity	0.6385	NPC203972
Remote Similarity	0.6384	NPC478074
Remote Similarity	0.6382	NPC22014
Remote Similarity	0.6368	NPC314861
Remote Similarity	0.6364	NPC472111
Remote Similarity	0.6355	NPC310894
Remote Similarity	0.6355	NPC85482
Remote Similarity	0.6351	NPC320088
Remote Similarity	0.6349	NPC212850
Remote Similarity	0.6349	NPC83289
Remote Similarity	0.6349	NPC189724
Remote Similarity	0.6341	NPC168153
Remote Similarity	0.6341	NPC288943
Remote Similarity	0.6339	NPC116178
Remote Similarity	0.6326	NPC108847
Remote Similarity	0.6321	NPC245974
Remote Similarity	0.6316	NPC469829
Remote Similarity	0.6311	NPC217903
Remote Similarity	0.6311	NPC285941
Remote Similarity	0.6311	NPC321166
Remote Similarity	0.6308	NPC289786
Remote Similarity	0.6308	NPC302001
Remote Similarity	0.6305	NPC471778
Remote Similarity	0.6303	NPC469830
Remote Similarity	0.6303	NPC21425
Remote Similarity	0.6302	NPC247298
Remote Similarity	0.6301	NPC474077
Remote Similarity	0.63	NPC177404
Remote Similarity	0.6298	NPC475720
Remote Similarity	0.6298	NPC474192
Remote Similarity	0.6296	NPC472191
Remote Similarity	0.6288	NPC128115
Remote Similarity	0.6283	NPC66191
Remote Similarity	0.6283	NPC314817
Remote Similarity	0.6283	NPC316297
Remote Similarity	0.6267	NPC48353
Remote Similarity	0.6267	NPC17677
Remote Similarity	0.6263	NPC10875
Remote Similarity	0.6263	NPC314113
Remote Similarity	0.6263	NPC10730
Remote Similarity	0.6262	NPC114335
Remote Similarity	0.6262	NPC280964
Remote Similarity	0.6262	NPC141915
Remote Similarity	0.6256	NPC208280
Remote Similarity	0.6256	NPC152768
Remote Similarity	0.6256	NPC148183
Remote Similarity	0.6256	NPC214368
Remote Similarity	0.625	NPC222592
Remote Similarity	0.625	NPC168486
Remote Similarity	0.625	NPC241704
Remote Similarity	0.625	NPC231862
Remote Similarity	0.6244	NPC274291
Remote Similarity	0.6244	NPC47059
Remote Similarity	0.6244	NPC329708
Remote Similarity	0.6244	NPC283207
Remote Similarity	0.6244	NPC165349
Remote Similarity	0.6244	NPC474904
Remote Similarity	0.6244	NPC264166
Remote Similarity	0.6244	NPC118832
Remote Similarity	0.6238	NPC179704
Remote Similarity	0.6238	NPC70172
Remote Similarity	0.6233	NPC79293
Remote Similarity	0.6233	NPC279401
Remote Similarity	0.6231	NPC26850
Remote Similarity	0.6227	NPC52801
Remote Similarity	0.6227	NPC15987
Remote Similarity	0.622	NPC190461
Remote Similarity	0.622	NPC288305
Remote Similarity	0.6216	NPC261388
Remote Similarity	0.6216	NPC476106
Remote Similarity	0.6215	NPC469390
Remote Similarity	0.621	NPC25897
Remote Similarity	0.6204	NPC198401
Remote Similarity	0.6201	NPC96321
Remote Similarity	0.6199	NPC473460
Remote Similarity	0.6197	NPC187145
Remote Similarity	0.6195	NPC472098
Remote Similarity	0.619	NPC32154
Remote Similarity	0.6188	NPC193777
Remote Similarity	0.6186	NPC313414
Remote Similarity	0.6184	NPC234772
Remote Similarity	0.6182	NPC232600
Remote Similarity	0.6178	NPC25961
Remote Similarity	0.6175	NPC473053
Remote Similarity	0.6174	NPC288110
Remote Similarity	0.6172	NPC70092
Remote Similarity	0.6171	NPC470484
Remote Similarity	0.6169	NPC478080
Remote Similarity	0.6167	NPC74562
Remote Similarity	0.6167	NPC151781
Remote Similarity	0.6167	NPC316181
Remote Similarity	0.6162	NPC471132
Remote Similarity	0.6162	NPC26872
Remote Similarity	0.6161	NPC62069
Remote Similarity	0.6161	NPC471742
Remote Similarity	0.6154	NPC475112
Remote Similarity	0.6154	NPC9475
Remote Similarity	0.6154	NPC291535
Remote Similarity	0.6154	NPC475085
Remote Similarity	0.615	NPC471953
Remote Similarity	0.6147	NPC472099
Remote Similarity	0.6141	NPC475816
Remote Similarity	0.6139	NPC315498
Remote Similarity	0.6139	NPC57105
Remote Similarity	0.6139	NPC72291
Remote Similarity	0.6139	NPC230942
Remote Similarity	0.6135	NPC95412
Remote Similarity	0.6132	NPC313886
Remote Similarity	0.6132	NPC249405
Remote Similarity	0.6132	NPC477391
Remote Similarity	0.6127	NPC19555
Remote Similarity	0.6127	NPC127362
Remote Similarity	0.6126	NPC162484
Remote Similarity	0.6123	NPC127996
Remote Similarity	0.6121	NPC329830
Remote Similarity	0.6121	NPC477186
Remote Similarity	0.6121	NPC280799
Remote Similarity	0.6119	NPC234933
Remote Similarity	0.6119	NPC29647
Remote Similarity	0.6117	NPC83241
Remote Similarity	0.6111	NPC79213
Remote Similarity	0.6109	NPC472329
Remote Similarity	0.6109	NPC470586
Remote Similarity	0.6109	NPC472330
Remote Similarity	0.6109	NPC471489
Remote Similarity	0.6106	NPC471304
Remote Similarity	0.6102	NPC252251
Remote Similarity	0.6099	NPC473422
Remote Similarity	0.6099	NPC164374
Remote Similarity	0.6099	NPC137929
Remote Similarity	0.6096	NPC469592
Remote Similarity	0.6096	NPC471080
Remote Similarity	0.6095	NPC287588
Remote Similarity	0.6094	NPC478008
Remote Similarity	0.6093	NPC312531
Remote Similarity	0.6091	NPC473540
Remote Similarity	0.6089	NPC475910
Remote Similarity	0.6089	NPC470931
Remote Similarity	0.6089	NPC93653
Remote Similarity	0.6089	NPC79328
Remote Similarity	0.6087	NPC225381
Remote Similarity	0.6083	NPC78284
Remote Similarity	0.6081	NPC288759
Remote Similarity	0.6078	NPC254700
Remote Similarity	0.6078	NPC471178
Remote Similarity	0.6077	NPC474919
Remote Similarity	0.6073	NPC70956
Remote Similarity	0.6073	NPC243834
Remote Similarity	0.6071	NPC132771
Remote Similarity	0.6071	NPC304183
Remote Similarity	0.6068	NPC195392
Remote Similarity	0.6066	NPC314025
Remote Similarity	0.6064	NPC274732
Remote Similarity	0.6063	NPC138830
Remote Similarity	0.6063	NPC127178
Remote Similarity	0.6063	NPC329793
Remote Similarity	0.6062	NPC469589
Remote Similarity	0.6062	NPC201697
Remote Similarity	0.6061	NPC469594
Remote Similarity	0.6061	NPC473822
Remote Similarity	0.6059	NPC475983
Remote Similarity	0.6059	NPC59779
Remote Similarity	0.6059	NPC221864
Remote Similarity	0.6059	NPC191863
Remote Similarity	0.6059	NPC289776
Remote Similarity	0.6059	NPC471177
Remote Similarity	0.6059	NPC133470
Remote Similarity	0.6059	NPC124542
Remote Similarity	0.6056	NPC315542
Remote Similarity	0.6055	NPC85381
Remote Similarity	0.6054	NPC159101

Drug Structure

NPD6604 OpenBabel08211710072D 47 49 0 0 0 0 0 0 0 0999 V2000 2.5981 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -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 -1.0000 0.0000 C 0 0 0 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 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 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 -4.0000 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 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 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 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.7321 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 -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 3.4641 -3.0000 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 5.1962 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 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 16 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 17 1 0 0 0 0 4 18 2 0 0 0 0 5 6 2 0 0 0 0 5 20 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 32 1 0 0 0 0 10 32 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 12 19 2 0 0 0 0 13 20 2 0 0 0 0 13 22 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 15 24 1 0 0 0 0 15 40 1 0 0 0 0 16 28 2 0 0 0 0 16 32 1 0 0 0 0 18 25 1 0 0 0 0 19 27 1 0 0 0 0 20 33 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 39 1 0 0 0 0 24 34 2 0 0 0 0 24 35 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 31 2 0 0 0 0 26 36 1 0 0 0 0 28 41 1 0 0 0 0 29 42 1 0 0 0 0 30 43 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 33 40 1 0 0 0 0 35 46 1 0 0 0 0 36 47 1 0 0 0 0 37 40 2 0 0 0 0 38 40 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009595
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	574.20
ALogP	-2.7711
MLogP	2.78
XLogP	4.18
HDA	11
HBD	6
Rotatable Bonds	17
TPSA	213.33
RO5 Violation	3