NPASS drugs

Drug Information

Drug ID:	NPD3859
Drug Name:	11C-GSK-215083
Molecular Formula:	C20H20FN3O2S
Canonical SMILES:	[11CH3]N1CCN(CC1)c1cccc2c1ncc(c2)S(=O)(=O)c1cccc(c1)F
Standard InCHI:	InChI=1S/C20H20FN3O2S/c1-23-8-10-24(11-9-23)19-7-2-4-15-12-18(14-22-20(15)19)27(25,26)17-6-3-5-16(21)13-17/h2-7,12-14H,8-11H2,1H3/i1-1
Standard InCHIKey:	PXVJEDOZGDZJQY-BJUDXGSMSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3859

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	749
0.1-0.2	10411
0.2-0.3	13419
0.3-0.4	3140
0.4-0.5	1510
0.5-0.6	1182
0.6-0.7	441
0.7-0.8	38
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	0.7702	NPC314102
Intermediate Similarity	0.7702	NPC251722
Intermediate Similarity	0.7617	NPC66699
Intermediate Similarity	0.7515	NPC40070
Intermediate Similarity	0.75	NPC469897
Intermediate Similarity	0.75	NPC124636
Intermediate Similarity	0.7474	NPC175916
Intermediate Similarity	0.7462	NPC193370
Intermediate Similarity	0.7458	NPC91895
Intermediate Similarity	0.7396	NPC470111
Intermediate Similarity	0.7396	NPC469308
Intermediate Similarity	0.7368	NPC470233
Intermediate Similarity	0.7333	NPC169433
Intermediate Similarity	0.7333	NPC297034
Intermediate Similarity	0.7325	NPC46358
Intermediate Similarity	0.7262	NPC20144
Intermediate Similarity	0.7232	NPC478182
Intermediate Similarity	0.7225	NPC325903
Intermediate Similarity	0.7198	NPC280852
Intermediate Similarity	0.7193	NPC201380
Intermediate Similarity	0.7193	NPC179787
Intermediate Similarity	0.7175	NPC478185
Intermediate Similarity	0.7151	NPC321911
Intermediate Similarity	0.7143	NPC173344
Intermediate Similarity	0.7135	NPC63545
Intermediate Similarity	0.7108	NPC149014
Intermediate Similarity	0.7101	NPC88121
Intermediate Similarity	0.71	NPC147810
Intermediate Similarity	0.7093	NPC469811
Intermediate Similarity	0.7066	NPC150259
Intermediate Similarity	0.7062	NPC293487
Intermediate Similarity	0.7062	NPC56765
Intermediate Similarity	0.7056	NPC56233
Intermediate Similarity	0.7045	NPC51054
Intermediate Similarity	0.7039	NPC77022
Intermediate Similarity	0.7006	NPC236711
Intermediate Similarity	0.7005	NPC216221
Intermediate Similarity	0.7	NPC255909
Remote Similarity	0.6994	NPC473417
Remote Similarity	0.6989	NPC476219
Remote Similarity	0.6975	NPC476140
Remote Similarity	0.6966	NPC477591
Remote Similarity	0.6961	NPC478183
Remote Similarity	0.6957	NPC476322
Remote Similarity	0.6951	NPC476131
Remote Similarity	0.6944	NPC317105
Remote Similarity	0.6944	NPC478184
Remote Similarity	0.6927	NPC44773
Remote Similarity	0.6927	NPC215584
Remote Similarity	0.6909	NPC69914
Remote Similarity	0.6909	NPC282398
Remote Similarity	0.6899	NPC54102
Remote Similarity	0.6899	NPC162689
Remote Similarity	0.6889	NPC225018
Remote Similarity	0.6889	NPC470203
Remote Similarity	0.6885	NPC32534
Remote Similarity	0.6882	NPC88097
Remote Similarity	0.6882	NPC73767
Remote Similarity	0.6879	NPC285731
Remote Similarity	0.6879	NPC86288
Remote Similarity	0.6875	NPC216713
Remote Similarity	0.6875	NPC470823
Remote Similarity	0.6872	NPC474791
Remote Similarity	0.6872	NPC206819
Remote Similarity	0.6872	NPC318065
Remote Similarity	0.686	NPC477977
Remote Similarity	0.6852	NPC122718
Remote Similarity	0.6842	NPC469779
Remote Similarity	0.6842	NPC469761
Remote Similarity	0.6842	NPC469780
Remote Similarity	0.6842	NPC469767
Remote Similarity	0.6842	NPC469783
Remote Similarity	0.6842	NPC469768
Remote Similarity	0.6842	NPC469784
Remote Similarity	0.6836	NPC200214
Remote Similarity	0.6835	NPC81561
Remote Similarity	0.6833	NPC122141
Remote Similarity	0.6833	NPC470204
Remote Similarity	0.6823	NPC103119
Remote Similarity	0.6818	NPC53947
Remote Similarity	0.6816	NPC286427
Remote Similarity	0.6802	NPC469766
Remote Similarity	0.68	NPC471957
Remote Similarity	0.6792	NPC91958
Remote Similarity	0.6788	NPC231536
Remote Similarity	0.6784	NPC32002
Remote Similarity	0.6784	NPC316811
Remote Similarity	0.6784	NPC315348
Remote Similarity	0.6784	NPC110126
Remote Similarity	0.6784	NPC104483
Remote Similarity	0.6778	NPC475990
Remote Similarity	0.6778	NPC221786
Remote Similarity	0.6778	NPC474880
Remote Similarity	0.6778	NPC41257
Remote Similarity	0.6774	NPC471579
Remote Similarity	0.6772	NPC148140
Remote Similarity	0.6765	NPC84911
Remote Similarity	0.676	NPC476464
Remote Similarity	0.6758	NPC90723
Remote Similarity	0.6757	NPC82331
Remote Similarity	0.6757	NPC201634
Remote Similarity	0.6755	NPC12649
Remote Similarity	0.6746	NPC198988
Remote Similarity	0.6743	NPC288838
Remote Similarity	0.6742	NPC138842
Remote Similarity	0.674	NPC255229
Remote Similarity	0.674	NPC229173
Remote Similarity	0.674	NPC81229
Remote Similarity	0.673	NPC240136
Remote Similarity	0.673	NPC297486
Remote Similarity	0.673	NPC471402
Remote Similarity	0.6728	NPC329825
Remote Similarity	0.6722	NPC129721
Remote Similarity	0.6722	NPC316910
Remote Similarity	0.6721	NPC195507
Remote Similarity	0.6721	NPC2165
Remote Similarity	0.672	NPC164228
Remote Similarity	0.6706	NPC96102
Remote Similarity	0.6706	NPC261195
Remote Similarity	0.6706	NPC29886
Remote Similarity	0.6704	NPC476297
Remote Similarity	0.6703	NPC194411
Remote Similarity	0.6702	NPC248454
Remote Similarity	0.6702	NPC467063
Remote Similarity	0.6702	NPC157583
Remote Similarity	0.6687	NPC143603
Remote Similarity	0.6687	NPC290094
Remote Similarity	0.6686	NPC469525
Remote Similarity	0.6686	NPC314372
Remote Similarity	0.6684	NPC469938
Remote Similarity	0.6667	NPC475024
Remote Similarity	0.6667	NPC190296
Remote Similarity	0.6667	NPC82295
Remote Similarity	0.6667	NPC265605
Remote Similarity	0.6667	NPC256893
Remote Similarity	0.6667	NPC320863
Remote Similarity	0.6667	NPC48564
Remote Similarity	0.6667	NPC182570
Remote Similarity	0.6667	NPC105127
Remote Similarity	0.6649	NPC150048
Remote Similarity	0.6649	NPC474958
Remote Similarity	0.6649	NPC203754
Remote Similarity	0.6648	NPC161108
Remote Similarity	0.6647	NPC115611
Remote Similarity	0.6646	NPC143156
Remote Similarity	0.6632	NPC24864
Remote Similarity	0.663	NPC274229
Remote Similarity	0.663	NPC216643
Remote Similarity	0.6629	NPC33421
Remote Similarity	0.6629	NPC105818
Remote Similarity	0.6629	NPC24678
Remote Similarity	0.6616	NPC128244
Remote Similarity	0.6614	NPC68354
Remote Similarity	0.6612	NPC194881
Remote Similarity	0.661	NPC21605
Remote Similarity	0.6608	NPC325252
Remote Similarity	0.6606	NPC245244
Remote Similarity	0.6606	NPC166424
Remote Similarity	0.6606	NPC146373
Remote Similarity	0.6605	NPC215519
Remote Similarity	0.6596	NPC37423
Remote Similarity	0.6596	NPC275305
Remote Similarity	0.6593	NPC92796
Remote Similarity	0.6593	NPC135141
Remote Similarity	0.6584	NPC182507
Remote Similarity	0.6573	NPC288445
Remote Similarity	0.6566	NPC202957
Remote Similarity	0.6566	NPC169625
Remote Similarity	0.6562	NPC163055
Remote Similarity	0.6559	NPC63751
Remote Similarity	0.6556	NPC259644
Remote Similarity	0.6556	NPC469786
Remote Similarity	0.6556	NPC25008
Remote Similarity	0.6556	NPC469760
Remote Similarity	0.6556	NPC73952
Remote Similarity	0.6556	NPC469763
Remote Similarity	0.6556	NPC469765
Remote Similarity	0.6554	NPC478186
Remote Similarity	0.6552	NPC279081
Remote Similarity	0.6552	NPC59084
Remote Similarity	0.6552	NPC2949
Remote Similarity	0.6552	NPC284635
Remote Similarity	0.6548	NPC216550
Remote Similarity	0.6548	NPC272458
Remote Similarity	0.6536	NPC148592
Remote Similarity	0.6526	NPC326575
Remote Similarity	0.6526	NPC237188
Remote Similarity	0.6524	NPC97343
Remote Similarity	0.6524	NPC474897
Remote Similarity	0.652	NPC314930
Remote Similarity	0.652	NPC214827
Remote Similarity	0.6519	NPC211572
Remote Similarity	0.6519	NPC80597
Remote Similarity	0.6519	NPC75540
Remote Similarity	0.6519	NPC70922
Remote Similarity	0.6519	NPC212376
Remote Similarity	0.6514	NPC63157
Remote Similarity	0.6514	NPC473868
Remote Similarity	0.6508	NPC317054
Remote Similarity	0.6503	NPC6436

Drug Structure

NPD3859 OpenBabel08211704332D 27 30 0 0 0 0 0 0 0 0999 V2000 6.0000 3.4641 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 -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 -0.0000 3.0000 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 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.7321 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 5.5000 0.8660 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 1.5000 -0.8660 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 2.5000 -0.8660 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 -0.0000 1.0000 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 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 N 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 1 23 1 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 2 0 0 0 0 7 19 2 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 24 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 27 1 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 25 27 2 0 0 0 0 26 27 2 0 0 0 0 M ISO 1 1 11 M END $$$$

External Identifiers

TTD	DIB005941; DIB005985
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	385.13
ALogP	0.2296
MLogP	2.89
XLogP	3.016
HDA	5
HBD	0
Rotatable Bonds	5
TPSA	61.89
RO5 Violation	0