NPASS drugs

Drug Information

Drug ID:	NPD3082
Drug Name:	UK-66914
Molecular Formula:	C18H24N4O3S
Canonical SMILES:	OC(c1ccc(cc1)NS(=O)(=O)C)CN1CCN(CC1)c1ccncc1
Standard InCHI:	InChI=1S/C18H24N4O3S/c1-26(24,25)20-16-4-2-15(3-5-16)18(23)14-21-10-12-22(13-11-21)17-6-8-19-9-7-17/h2-9,18,20,23H,10-14H2,1H3
Standard InCHIKey:	MXVFGNOLZDAKQJ-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3082

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	233
0.1-0.2	2147
0.2-0.3	10133
0.3-0.4	12373
0.4-0.5	2933
0.5-0.6	1815
0.6-0.7	1161
0.7-0.8	95
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	0.7933	NPC150048
Intermediate Similarity	0.7933	NPC203754
Intermediate Similarity	0.774	NPC471178
Intermediate Similarity	0.7627	NPC59779
Intermediate Similarity	0.7627	NPC124542
Intermediate Similarity	0.7627	NPC471177
Intermediate Similarity	0.7486	NPC469813
Intermediate Similarity	0.7486	NPC476446
Intermediate Similarity	0.7486	NPC78375
Intermediate Similarity	0.7433	NPC48938
Intermediate Similarity	0.7411	NPC328596
Intermediate Similarity	0.7411	NPC328318
Intermediate Similarity	0.7402	NPC477110
Intermediate Similarity	0.74	NPC477111
Intermediate Similarity	0.7389	NPC97367
Intermediate Similarity	0.7377	NPC158129
Intermediate Similarity	0.7312	NPC326575
Intermediate Similarity	0.7292	NPC95783
Intermediate Similarity	0.7268	NPC317430
Intermediate Similarity	0.7268	NPC474177
Intermediate Similarity	0.7246	NPC256893
Intermediate Similarity	0.7241	NPC5145
Intermediate Similarity	0.7231	NPC133366
Intermediate Similarity	0.7214	NPC317373
Intermediate Similarity	0.7214	NPC477113
Intermediate Similarity	0.7212	NPC471311
Intermediate Similarity	0.7212	NPC471313
Intermediate Similarity	0.7211	NPC207851
Intermediate Similarity	0.7211	NPC284559
Intermediate Similarity	0.7208	NPC265576
Intermediate Similarity	0.7198	NPC102423
Intermediate Similarity	0.7198	NPC311276
Intermediate Similarity	0.7196	NPC233936
Intermediate Similarity	0.7184	NPC471323
Intermediate Similarity	0.7181	NPC133261
Intermediate Similarity	0.7167	NPC138018
Intermediate Similarity	0.7164	NPC118832
Intermediate Similarity	0.7164	NPC470500
Intermediate Similarity	0.7164	NPC329708
Intermediate Similarity	0.7164	NPC165349
Intermediate Similarity	0.7164	NPC264166
Intermediate Similarity	0.7164	NPC274291
Intermediate Similarity	0.7164	NPC47059
Intermediate Similarity	0.7164	NPC327592
Intermediate Similarity	0.7158	NPC472109
Intermediate Similarity	0.7158	NPC472110
Intermediate Similarity	0.7151	NPC313791
Intermediate Similarity	0.7143	NPC314957
Intermediate Similarity	0.7135	NPC474707
Intermediate Similarity	0.7127	NPC84508
Intermediate Similarity	0.712	NPC98187
Intermediate Similarity	0.7108	NPC306397
Intermediate Similarity	0.7108	NPC212125
Intermediate Similarity	0.7108	NPC165370
Intermediate Similarity	0.7098	NPC204565
Intermediate Similarity	0.7098	NPC317030
Intermediate Similarity	0.7094	NPC473362
Intermediate Similarity	0.7094	NPC166492
Intermediate Similarity	0.7088	NPC25899
Intermediate Similarity	0.7088	NPC131718
Intermediate Similarity	0.7083	NPC15102
Intermediate Similarity	0.7083	NPC62510
Intermediate Similarity	0.7079	NPC470505
Intermediate Similarity	0.7079	NPC475070
Intermediate Similarity	0.7074	NPC472122
Intermediate Similarity	0.7074	NPC24594
Intermediate Similarity	0.7074	NPC134586
Intermediate Similarity	0.7072	NPC129721
Intermediate Similarity	0.7072	NPC469762
Intermediate Similarity	0.7072	NPC469897
Intermediate Similarity	0.7068	NPC163055
Intermediate Similarity	0.7068	NPC139291
Intermediate Similarity	0.7068	NPC472108
Intermediate Similarity	0.7062	NPC173028
Intermediate Similarity	0.7062	NPC65215
Intermediate Similarity	0.7059	NPC472123
Intermediate Similarity	0.7059	NPC34508
Intermediate Similarity	0.705	NPC249040
Intermediate Similarity	0.7049	NPC71079
Intermediate Similarity	0.7044	NPC475288
Intermediate Similarity	0.7037	NPC211997
Intermediate Similarity	0.7033	NPC230869
Intermediate Similarity	0.7031	NPC284678
Intermediate Similarity	0.7021	NPC329688
Intermediate Similarity	0.7021	NPC189812
Intermediate Similarity	0.7017	NPC469785
Intermediate Similarity	0.7016	NPC161887
Intermediate Similarity	0.7016	NPC219963
Intermediate Similarity	0.7016	NPC314394
Intermediate Similarity	0.7011	NPC473057
Intermediate Similarity	0.7011	NPC474217
Intermediate Similarity	0.7011	NPC476118
Intermediate Similarity	0.7011	NPC40779
Intermediate Similarity	0.7005	NPC329541
Intermediate Similarity	0.7	NPC232340
Remote Similarity	0.6995	NPC322976
Remote Similarity	0.6995	NPC324203
Remote Similarity	0.6995	NPC63338
Remote Similarity	0.6981	NPC471506
Remote Similarity	0.6977	NPC29702
Remote Similarity	0.6973	NPC85918
Remote Similarity	0.6971	NPC317752
Remote Similarity	0.6963	NPC187827
Remote Similarity	0.6963	NPC472105
Remote Similarity	0.6957	NPC48192
Remote Similarity	0.6954	NPC324149
Remote Similarity	0.6952	NPC314940
Remote Similarity	0.6952	NPC126481
Remote Similarity	0.6952	NPC473764
Remote Similarity	0.695	NPC212213
Remote Similarity	0.6947	NPC248454
Remote Similarity	0.6947	NPC151939
Remote Similarity	0.6944	NPC153769
Remote Similarity	0.6941	NPC324611
Remote Similarity	0.6938	NPC250835
Remote Similarity	0.6935	NPC127730
Remote Similarity	0.6935	NPC54988
Remote Similarity	0.6935	NPC160105
Remote Similarity	0.6935	NPC474561
Remote Similarity	0.6935	NPC278366
Remote Similarity	0.6935	NPC49954
Remote Similarity	0.6923	NPC141353
Remote Similarity	0.6923	NPC318299
Remote Similarity	0.6915	NPC476167
Remote Similarity	0.6911	NPC270009
Remote Similarity	0.691	NPC161292
Remote Similarity	0.6906	NPC469786
Remote Similarity	0.6906	NPC259644
Remote Similarity	0.6906	NPC469765
Remote Similarity	0.6906	NPC25008
Remote Similarity	0.6906	NPC469760
Remote Similarity	0.6906	NPC73952
Remote Similarity	0.6906	NPC469763
Remote Similarity	0.6898	NPC476492
Remote Similarity	0.6898	NPC6215
Remote Similarity	0.6898	NPC319456
Remote Similarity	0.6898	NPC63751
Remote Similarity	0.6891	NPC19679
Remote Similarity	0.689	NPC471080
Remote Similarity	0.689	NPC469592
Remote Similarity	0.6882	NPC282398
Remote Similarity	0.6879	NPC328029
Remote Similarity	0.6878	NPC259545
Remote Similarity	0.6875	NPC15840
Remote Similarity	0.6872	NPC304926
Remote Similarity	0.6872	NPC476041
Remote Similarity	0.6872	NPC171171
Remote Similarity	0.6868	NPC63562
Remote Similarity	0.6868	NPC212376
Remote Similarity	0.6868	NPC75540
Remote Similarity	0.6868	NPC80597
Remote Similarity	0.6868	NPC211572
Remote Similarity	0.6868	NPC70922
Remote Similarity	0.6866	NPC192315
Remote Similarity	0.6865	NPC282231
Remote Similarity	0.686	NPC469589
Remote Similarity	0.6859	NPC68354
Remote Similarity	0.6853	NPC3715
Remote Similarity	0.6849	NPC165743
Remote Similarity	0.6845	NPC41717
Remote Similarity	0.6842	NPC469938
Remote Similarity	0.684	NPC473310
Remote Similarity	0.6839	NPC266551
Remote Similarity	0.6839	NPC251722
Remote Similarity	0.6839	NPC192270
Remote Similarity	0.6839	NPC471312
Remote Similarity	0.6839	NPC314102
Remote Similarity	0.6835	NPC477175
Remote Similarity	0.6835	NPC470730
Remote Similarity	0.6833	NPC288445
Remote Similarity	0.6828	NPC159319
Remote Similarity	0.6828	NPC32028
Remote Similarity	0.6827	NPC475422
Remote Similarity	0.6825	NPC470498
Remote Similarity	0.6823	NPC176199
Remote Similarity	0.6823	NPC215795
Remote Similarity	0.6821	NPC314002
Remote Similarity	0.682	NPC186351
Remote Similarity	0.6818	NPC473763
Remote Similarity	0.6818	NPC117244
Remote Similarity	0.6816	NPC229332
Remote Similarity	0.6812	NPC18348
Remote Similarity	0.6811	NPC81229
Remote Similarity	0.6811	NPC279918
Remote Similarity	0.6811	NPC255229
Remote Similarity	0.6809	NPC201700
Remote Similarity	0.6804	NPC475969
Remote Similarity	0.6804	NPC475859
Remote Similarity	0.6802	NPC472289
Remote Similarity	0.6798	NPC470497
Remote Similarity	0.6796	NPC472064
Remote Similarity	0.6796	NPC105818
Remote Similarity	0.6796	NPC24678
Remote Similarity	0.6793	NPC269919
Remote Similarity	0.6793	NPC212742
Remote Similarity	0.6793	NPC132680
Remote Similarity	0.6792	NPC469727
Remote Similarity	0.6789	NPC471294
Remote Similarity	0.6789	NPC314603
Remote Similarity	0.6788	NPC300688

Drug Structure

NPD3082 OpenBabel08211702562D 28 30 0 0 1 0 0 0 0 0999 V2000 1.0000 -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 3.0000 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 7.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 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 6.9282 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 2.5981 2.5000 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 7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.5263 5.5000 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 5.1962 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 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 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 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 4 1 0 0 0 0 2 15 2 0 0 0 0 3 5 2 0 0 0 0 3 15 1 0 0 0 0 4 16 2 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 2 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 22 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 25 26 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011965
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	376.16
ALogP	-1.2605
MLogP	2.56
XLogP	1.199
HDA	7
HBD	2
Rotatable Bonds	8
TPSA	94.15
RO5 Violation	0