NPASS drugs

Drug Information

Drug ID:	NPD6769
Drug Name:
Molecular Formula:	C27H29N3O4S
Canonical SMILES:	CN(C(Oc1ccccc1)CCOc1ccc(cc1)NS(=O)(=O)C)Cc1ccc2c(n1)cccc2
Standard InCHI:	InChI=1S/C27H29N3O4S/c1-30(20-23-13-12-21-8-6-7-11-26(21)28-23)27(34-25-9-4-3-5-10-25)18-19-33-24-16-14-22(15-17-24)29-35(2,31)32/h3-17,27,29H,18-20H2,1-2H3
Standard InCHIKey:	ABIPQBVPOLXIKQ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6769

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	345
0.1-0.2	2836
0.2-0.3	9731
0.3-0.4	4570
0.4-0.5	9753
0.5-0.6	2544
0.6-0.7	975
0.7-0.8	135
0.8-0.85	1
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	0.8023	NPC26850
Intermediate Similarity	0.7853	NPC26872
Intermediate Similarity	0.78	NPC472111
Intermediate Similarity	0.7754	NPC283152
Intermediate Similarity	0.7692	NPC177404
Intermediate Similarity	0.7647	NPC312872
Intermediate Similarity	0.7617	NPC66083
Intermediate Similarity	0.7612	NPC223427
Intermediate Similarity	0.7606	NPC473432
Intermediate Similarity	0.755	NPC329793
Intermediate Similarity	0.755	NPC315957
Intermediate Similarity	0.7513	NPC288943
Intermediate Similarity	0.75	NPC176127
Intermediate Similarity	0.7488	NPC285558
Intermediate Similarity	0.7488	NPC472099
Intermediate Similarity	0.7487	NPC168486
Intermediate Similarity	0.7487	NPC222592
Intermediate Similarity	0.7463	NPC176538
Intermediate Similarity	0.7463	NPC329747
Intermediate Similarity	0.7438	NPC162484
Intermediate Similarity	0.7424	NPC79293
Intermediate Similarity	0.7424	NPC279401
Intermediate Similarity	0.7411	NPC92111
Intermediate Similarity	0.7404	NPC472098
Intermediate Similarity	0.7402	NPC329708
Intermediate Similarity	0.7402	NPC118832
Intermediate Similarity	0.7402	NPC47059
Intermediate Similarity	0.7402	NPC165349
Intermediate Similarity	0.7402	NPC264166
Intermediate Similarity	0.7402	NPC274291
Intermediate Similarity	0.7391	NPC471304
Intermediate Similarity	0.7391	NPC167860
Intermediate Similarity	0.7391	NPC123976
Intermediate Similarity	0.7385	NPC204385
Intermediate Similarity	0.7381	NPC148183
Intermediate Similarity	0.7381	NPC152768
Intermediate Similarity	0.7376	NPC19872
Intermediate Similarity	0.7376	NPC249040
Intermediate Similarity	0.7368	NPC471080
Intermediate Similarity	0.7368	NPC469592
Intermediate Similarity	0.7366	NPC118511
Intermediate Similarity	0.7363	NPC72211
Intermediate Similarity	0.736	NPC76748
Intermediate Similarity	0.7358	NPC118776
Intermediate Similarity	0.7356	NPC208284
Intermediate Similarity	0.7351	NPC285635
Intermediate Similarity	0.734	NPC470586
Intermediate Similarity	0.7337	NPC307963
Intermediate Similarity	0.7336	NPC280272
Intermediate Similarity	0.7324	NPC477533
Intermediate Similarity	0.7321	NPC94157
Intermediate Similarity	0.7313	NPC267928
Intermediate Similarity	0.7311	NPC469594
Intermediate Similarity	0.731	NPC296527
Intermediate Similarity	0.7308	NPC290689
Intermediate Similarity	0.7295	NPC475910
Intermediate Similarity	0.7286	NPC478074
Intermediate Similarity	0.7282	NPC62069
Intermediate Similarity	0.7282	NPC84478
Intermediate Similarity	0.7277	NPC213530
Intermediate Similarity	0.7277	NPC193267
Intermediate Similarity	0.7268	NPC206201
Intermediate Similarity	0.7264	NPC70259
Intermediate Similarity	0.726	NPC469589
Intermediate Similarity	0.726	NPC201697
Intermediate Similarity	0.7255	NPC267423
Intermediate Similarity	0.7255	NPC232727
Intermediate Similarity	0.7241	NPC476582
Intermediate Similarity	0.7241	NPC4071
Intermediate Similarity	0.7241	NPC476578
Intermediate Similarity	0.7238	NPC264176
Intermediate Similarity	0.7233	NPC36229
Intermediate Similarity	0.7233	NPC476581
Intermediate Similarity	0.7233	NPC16452
Intermediate Similarity	0.723	NPC96321
Intermediate Similarity	0.7214	NPC43787
Intermediate Similarity	0.7214	NPC205934
Intermediate Similarity	0.7214	NPC131017
Intermediate Similarity	0.7212	NPC82548
Intermediate Similarity	0.7206	NPC11017
Intermediate Similarity	0.7206	NPC121772
Intermediate Similarity	0.72	NPC133140
Intermediate Similarity	0.72	NPC195268
Intermediate Similarity	0.7198	NPC475841
Intermediate Similarity	0.7198	NPC474145
Intermediate Similarity	0.7178	NPC251090
Intermediate Similarity	0.7173	NPC258773
Intermediate Similarity	0.7169	NPC314954
Intermediate Similarity	0.7163	NPC132642
Intermediate Similarity	0.7136	NPC110741
Intermediate Similarity	0.7136	NPC291535
Intermediate Similarity	0.7136	NPC475112
Intermediate Similarity	0.7136	NPC475085
Intermediate Similarity	0.713	NPC477532
Intermediate Similarity	0.7129	NPC287208
Intermediate Similarity	0.7129	NPC470931
Intermediate Similarity	0.7123	NPC316181
Intermediate Similarity	0.7123	NPC157931
Intermediate Similarity	0.7123	NPC151781
Intermediate Similarity	0.7123	NPC266931
Intermediate Similarity	0.7123	NPC74562
Intermediate Similarity	0.712	NPC476518
Intermediate Similarity	0.7115	NPC476106
Intermediate Similarity	0.7114	NPC114335
Intermediate Similarity	0.7114	NPC280964
Intermediate Similarity	0.7114	NPC141915
Intermediate Similarity	0.711	NPC21638
Intermediate Similarity	0.7104	NPC475253
Intermediate Similarity	0.7103	NPC305984
Intermediate Similarity	0.7095	NPC174672
Intermediate Similarity	0.7091	NPC252251
Intermediate Similarity	0.7087	NPC31930
Intermediate Similarity	0.7087	NPC476044
Intermediate Similarity	0.7083	NPC121658
Intermediate Similarity	0.7083	NPC128115
Intermediate Similarity	0.7083	NPC14651
Intermediate Similarity	0.7083	NPC323969
Intermediate Similarity	0.7075	NPC26679
Intermediate Similarity	0.7075	NPC48353
Intermediate Similarity	0.7072	NPC469554
Intermediate Similarity	0.7071	NPC42591
Intermediate Similarity	0.7067	NPC475070
Intermediate Similarity	0.7062	NPC5145
Intermediate Similarity	0.7059	NPC70956
Intermediate Similarity	0.7059	NPC243834
Intermediate Similarity	0.7054	NPC295228
Intermediate Similarity	0.7053	NPC295898
Intermediate Similarity	0.7027	NPC477531
Intermediate Similarity	0.7019	NPC475774
Intermediate Similarity	0.7019	NPC245816
Intermediate Similarity	0.7019	NPC476138
Intermediate Similarity	0.7014	NPC174758
Intermediate Similarity	0.701	NPC13880
Intermediate Similarity	0.7005	NPC161887
Intermediate Similarity	0.7	NPC193777
Intermediate Similarity	0.7	NPC313189
Remote Similarity	0.6996	NPC475720
Remote Similarity	0.6996	NPC101543
Remote Similarity	0.6996	NPC474192
Remote Similarity	0.6995	NPC53069
Remote Similarity	0.6995	NPC112206
Remote Similarity	0.6995	NPC296482
Remote Similarity	0.6995	NPC202605
Remote Similarity	0.6995	NPC202768
Remote Similarity	0.6991	NPC473041
Remote Similarity	0.6982	NPC209174
Remote Similarity	0.6981	NPC199667
Remote Similarity	0.6977	NPC288349
Remote Similarity	0.6977	NPC170114
Remote Similarity	0.6972	NPC310118
Remote Similarity	0.6971	NPC199277
Remote Similarity	0.6971	NPC135887
Remote Similarity	0.6968	NPC473185
Remote Similarity	0.6968	NPC257851
Remote Similarity	0.6968	NPC110151
Remote Similarity	0.6965	NPC242928
Remote Similarity	0.6964	NPC329631
Remote Similarity	0.6963	NPC149471
Remote Similarity	0.6963	NPC271215
Remote Similarity	0.6963	NPC476287
Remote Similarity	0.6959	NPC111624
Remote Similarity	0.6957	NPC234197
Remote Similarity	0.6955	NPC473449
Remote Similarity	0.6946	NPC324149
Remote Similarity	0.6938	NPC469440
Remote Similarity	0.6937	NPC311906
Remote Similarity	0.6937	NPC66777
Remote Similarity	0.6937	NPC471762
Remote Similarity	0.6934	NPC185782
Remote Similarity	0.6934	NPC476116
Remote Similarity	0.6934	NPC473181
Remote Similarity	0.6931	NPC471593
Remote Similarity	0.693	NPC470549
Remote Similarity	0.693	NPC477066
Remote Similarity	0.693	NPC16066
Remote Similarity	0.6923	NPC227908
Remote Similarity	0.6919	NPC219963
Remote Similarity	0.6916	NPC473180
Remote Similarity	0.6915	NPC74382
Remote Similarity	0.6915	NPC206251
Remote Similarity	0.6912	NPC23614
Remote Similarity	0.6912	NPC100079
Remote Similarity	0.6908	NPC18487
Remote Similarity	0.6908	NPC287437
Remote Similarity	0.6905	NPC164374
Remote Similarity	0.6905	NPC470500
Remote Similarity	0.6905	NPC137929
Remote Similarity	0.6904	NPC472168
Remote Similarity	0.6901	NPC188420
Remote Similarity	0.6901	NPC269367
Remote Similarity	0.69	NPC473540
Remote Similarity	0.69	NPC473189
Remote Similarity	0.69	NPC478081
Remote Similarity	0.6891	NPC1527
Remote Similarity	0.6889	NPC96584
Remote Similarity	0.6889	NPC141053
Remote Similarity	0.6889	NPC180504
Remote Similarity	0.6889	NPC255800
Remote Similarity	0.6888	NPC56618
Remote Similarity	0.6887	NPC476465

Drug Structure

NPD6769 OpenBabel08211710072D 36 39 0 0 1 0 0 0 0 0999 V2000 -7.7942 -2.5000 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 -0.0000 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 -2.5981 -5.5000 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 -3.4641 -6.0000 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 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -5.5000 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 -2.5000 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 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -4.0000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 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 -5.1962 -1.0000 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 -6.0622 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 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 -6.9282 -3.0000 0.0000 N 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 -6.0622 -1.5000 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 0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 35 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 21 2 0 0 0 0 9 25 2 0 0 0 0 10 25 1 0 0 0 0 11 26 2 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 22 2 0 0 0 0 15 17 2 0 0 0 0 15 22 1 0 0 0 0 16 24 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 33 1 0 0 0 0 20 23 1 0 0 0 0 20 30 1 0 0 0 0 21 26 1 0 0 0 0 22 29 1 0 0 0 0 23 28 2 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 27 34 1 0 0 0 0 29 35 1 0 0 0 0 29 36 1 0 0 0 0 31 35 2 0 0 0 0 32 35 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002484
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	132105
ChEBI
CAS Number

Drug Properties

Molecular Weight	491.19
ALogP	-1.1595
MLogP	3.55
XLogP	6.936
HDA	5
HBD	1
Rotatable Bonds	13
TPSA	89.14
RO5 Violation	2