NPASS drugs

Drug Information

Drug ID:	NPD6387
Drug Name:	CI-999
Molecular Formula:	C25H35NO5S
Canonical SMILES:	[O-]C(=NS(=O)(=O)Oc1c(cccc1C(C)C)C(C)C)Oc1c(cccc1C(C)C)C(C)C
Standard InCHI:	InChI=1S/C25H35NO5S/c1-15(2)19-11-9-12-20(16(3)4)23(19)30-25(27)26-32(28,29)31-24-21(17(5)6)13-10-14-22(24)18(7)8/h9-18H,1-8H3,(H,26,27)/p-1
Standard InCHIKey:	MHCQGCLTFBMETG-UHFFFAOYSA-M
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6387

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	168
0.1-0.2	1243
0.2-0.3	2589
0.3-0.4	9589
0.4-0.5	3906
0.5-0.6	8184
0.6-0.7	4869
0.7-0.8	342
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	0.7966	NPC35344
Intermediate Similarity	0.7966	NPC141003
Intermediate Similarity	0.7833	NPC283169
Intermediate Similarity	0.7826	NPC326801
Intermediate Similarity	0.7788	NPC300166
Intermediate Similarity	0.7719	NPC24327
Intermediate Similarity	0.7719	NPC12870
Intermediate Similarity	0.7712	NPC473809
Intermediate Similarity	0.7705	NPC25648
Intermediate Similarity	0.7692	NPC201959
Intermediate Similarity	0.7679	NPC470161
Intermediate Similarity	0.7672	NPC113457
Intermediate Similarity	0.7667	NPC165106
Intermediate Similarity	0.7661	NPC344161
Intermediate Similarity	0.7647	NPC470723
Intermediate Similarity	0.7627	NPC474272
Intermediate Similarity	0.7623	NPC312105
Intermediate Similarity	0.7623	NPC9341
Intermediate Similarity	0.7623	NPC81067
Intermediate Similarity	0.7586	NPC475269
Intermediate Similarity	0.7541	NPC47194
Intermediate Similarity	0.7541	NPC473264
Intermediate Similarity	0.7541	NPC475815
Intermediate Similarity	0.754	NPC251259
Intermediate Similarity	0.754	NPC80241
Intermediate Similarity	0.754	NPC301641
Intermediate Similarity	0.7521	NPC30416
Intermediate Similarity	0.75	NPC131118
Intermediate Similarity	0.748	NPC150026
Intermediate Similarity	0.748	NPC188997
Intermediate Similarity	0.748	NPC473464
Intermediate Similarity	0.748	NPC476332
Intermediate Similarity	0.7478	NPC51015
Intermediate Similarity	0.746	NPC212559
Intermediate Similarity	0.746	NPC131868
Intermediate Similarity	0.746	NPC129176
Intermediate Similarity	0.7442	NPC17348
Intermediate Similarity	0.7438	NPC280760
Intermediate Similarity	0.7438	NPC199462
Intermediate Similarity	0.7422	NPC261992
Intermediate Similarity	0.7419	NPC183154
Intermediate Similarity	0.7419	NPC263754
Intermediate Similarity	0.7419	NPC238176
Intermediate Similarity	0.7419	NPC187993
Intermediate Similarity	0.7417	NPC475852
Intermediate Similarity	0.7417	NPC2682
Intermediate Similarity	0.7402	NPC476633
Intermediate Similarity	0.7402	NPC475839
Intermediate Similarity	0.7395	NPC75440
Intermediate Similarity	0.7387	NPC321956
Intermediate Similarity	0.7364	NPC89630
Intermediate Similarity	0.736	NPC63010
Intermediate Similarity	0.736	NPC474040
Intermediate Similarity	0.735	NPC241224
Intermediate Similarity	0.7348	NPC93962
Intermediate Similarity	0.7344	NPC152946
Intermediate Similarity	0.7339	NPC229147
Intermediate Similarity	0.7339	NPC69539
Intermediate Similarity	0.7339	NPC85292
Intermediate Similarity	0.7339	NPC54507
Intermediate Similarity	0.7333	NPC90083
Intermediate Similarity	0.7333	NPC170779
Intermediate Similarity	0.7328	NPC177167
Intermediate Similarity	0.7328	NPC98745
Intermediate Similarity	0.7308	NPC81641
Intermediate Similarity	0.7302	NPC59561
Intermediate Similarity	0.7302	NPC172253
Intermediate Similarity	0.7297	NPC71853
Intermediate Similarity	0.7295	NPC98372
Intermediate Similarity	0.7293	NPC473048
Intermediate Similarity	0.7288	NPC219286
Intermediate Similarity	0.7288	NPC99557
Intermediate Similarity	0.7288	NPC138942
Intermediate Similarity	0.7287	NPC249788
Intermediate Similarity	0.728	NPC127894
Intermediate Similarity	0.728	NPC470759
Intermediate Similarity	0.728	NPC33270
Intermediate Similarity	0.728	NPC219070
Intermediate Similarity	0.728	NPC15860
Intermediate Similarity	0.728	NPC69261
Intermediate Similarity	0.7273	NPC296683
Intermediate Similarity	0.7273	NPC303521
Intermediate Similarity	0.7273	NPC38664
Intermediate Similarity	0.7273	NPC53986
Intermediate Similarity	0.7273	NPC223912
Intermediate Similarity	0.7266	NPC168707
Intermediate Similarity	0.7266	NPC477886
Intermediate Similarity	0.7266	NPC48623
Intermediate Similarity	0.7265	NPC168829
Intermediate Similarity	0.7259	NPC170185
Intermediate Similarity	0.7258	NPC808
Intermediate Similarity	0.7258	NPC473718
Intermediate Similarity	0.7258	NPC464
Intermediate Similarity	0.7258	NPC185541
Intermediate Similarity	0.7257	NPC471581
Intermediate Similarity	0.7252	NPC128321
Intermediate Similarity	0.7252	NPC274356
Intermediate Similarity	0.725	NPC245115
Intermediate Similarity	0.7244	NPC321133
Intermediate Similarity	0.7244	NPC103916
Intermediate Similarity	0.7244	NPC117780
Intermediate Similarity	0.7244	NPC95614
Intermediate Similarity	0.7244	NPC242885
Intermediate Similarity	0.7244	NPC165133
Intermediate Similarity	0.7244	NPC232316
Intermediate Similarity	0.7244	NPC474131
Intermediate Similarity	0.7244	NPC227217
Intermediate Similarity	0.7244	NPC56214
Intermediate Similarity	0.7239	NPC474200
Intermediate Similarity	0.7231	NPC256015
Intermediate Similarity	0.7231	NPC61685
Intermediate Similarity	0.7231	NPC294156
Intermediate Similarity	0.7231	NPC75432
Intermediate Similarity	0.7231	NPC474237
Intermediate Similarity	0.7227	NPC271274
Intermediate Similarity	0.7222	NPC190514
Intermediate Similarity	0.7217	NPC95755
Intermediate Similarity	0.7213	NPC166837
Intermediate Similarity	0.7213	NPC275627
Intermediate Similarity	0.7207	NPC99886
Intermediate Similarity	0.7207	NPC8002
Intermediate Similarity	0.7207	NPC259134
Intermediate Similarity	0.7207	NPC177844
Intermediate Similarity	0.7203	NPC288411
Intermediate Similarity	0.72	NPC150624
Intermediate Similarity	0.72	NPC33900
Intermediate Similarity	0.72	NPC114064
Intermediate Similarity	0.7197	NPC21563
Intermediate Similarity	0.7197	NPC100129
Intermediate Similarity	0.7197	NPC158737
Intermediate Similarity	0.7188	NPC45663
Intermediate Similarity	0.7188	NPC277798
Intermediate Similarity	0.7188	NPC100108
Intermediate Similarity	0.7188	NPC322569
Intermediate Similarity	0.7185	NPC7744
Intermediate Similarity	0.7179	NPC84325
Intermediate Similarity	0.7176	NPC285040
Intermediate Similarity	0.7176	NPC17809
Intermediate Similarity	0.7176	NPC76119
Intermediate Similarity	0.7176	NPC133407
Intermediate Similarity	0.7176	NPC105031
Intermediate Similarity	0.7176	NPC4286
Intermediate Similarity	0.7176	NPC102540
Intermediate Similarity	0.7176	NPC188022
Intermediate Similarity	0.7176	NPC232387
Intermediate Similarity	0.7176	NPC28476
Intermediate Similarity	0.7176	NPC103420
Intermediate Similarity	0.7167	NPC186469
Intermediate Similarity	0.7167	NPC35543
Intermediate Similarity	0.7167	NPC233320
Intermediate Similarity	0.7165	NPC474320
Intermediate Similarity	0.7165	NPC51341
Intermediate Similarity	0.7165	NPC32152
Intermediate Similarity	0.7165	NPC43275
Intermediate Similarity	0.7165	NPC310338
Intermediate Similarity	0.7165	NPC281298
Intermediate Similarity	0.7165	NPC184302
Intermediate Similarity	0.7155	NPC100870
Intermediate Similarity	0.7154	NPC470887
Intermediate Similarity	0.7143	NPC158471
Intermediate Similarity	0.7143	NPC323948
Intermediate Similarity	0.7143	NPC227255
Intermediate Similarity	0.7143	NPC221549
Intermediate Similarity	0.7143	NPC473855
Intermediate Similarity	0.7143	NPC470393
Intermediate Similarity	0.7143	NPC50521
Intermediate Similarity	0.7143	NPC176590
Intermediate Similarity	0.7143	NPC165128
Intermediate Similarity	0.7143	NPC57119
Intermediate Similarity	0.7143	NPC244816
Intermediate Similarity	0.7143	NPC226862
Intermediate Similarity	0.7132	NPC312713
Intermediate Similarity	0.7132	NPC216929
Intermediate Similarity	0.7132	NPC65933
Intermediate Similarity	0.7132	NPC172676
Intermediate Similarity	0.7132	NPC57268
Intermediate Similarity	0.7132	NPC38996
Intermediate Similarity	0.7132	NPC160380
Intermediate Similarity	0.7132	NPC126935
Intermediate Similarity	0.713	NPC473388
Intermediate Similarity	0.7121	NPC283049
Intermediate Similarity	0.7121	NPC40352
Intermediate Similarity	0.7121	NPC50315
Intermediate Similarity	0.7121	NPC230479
Intermediate Similarity	0.7121	NPC213711
Intermediate Similarity	0.7121	NPC26879
Intermediate Similarity	0.7121	NPC276212
Intermediate Similarity	0.712	NPC53906
Intermediate Similarity	0.712	NPC51345
Intermediate Similarity	0.712	NPC303370
Intermediate Similarity	0.712	NPC296526
Intermediate Similarity	0.7111	NPC258073
Intermediate Similarity	0.7111	NPC15543
Intermediate Similarity	0.7111	NPC196765
Intermediate Similarity	0.7111	NPC17343
Intermediate Similarity	0.7111	NPC293203
Intermediate Similarity	0.7111	NPC228369
Intermediate Similarity	0.7111	NPC244888
Intermediate Similarity	0.7111	NPC150011
Intermediate Similarity	0.7111	NPC164804

Drug Structure

NPD6387 OpenBabel08211709092D 32 33 0 0 0 0 0 0 0 0999 V2000 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 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 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 4.0000 -3.4641 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 3.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 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 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 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 0.0000 -3.0000 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 4.0000 -1.7321 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 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 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 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 O 0 5 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 2.5000 -0.8660 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 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 16 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 22 24 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 26 2 3 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 26 32 1 0 0 0 0 28 32 2 0 0 0 0 29 32 2 0 0 0 0 31 32 1 0 0 0 0 M CHG 1 27 -1 M END $$$$

External Identifiers

TTD	DIB016093
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	460.22
ALogP	1.044
MLogP	3.44
XLogP	9.371
HDA	4
HBD	0
Rotatable Bonds	18
TPSA	96.4
RO5 Violation	1