NPASS drugs

Drug Information

Drug ID:	NPD2942
Drug Name:	Rg-547
Molecular Formula:	C18H21F2N5O4S
Canonical SMILES:	COc1ccc(c(c1C(=O)c1cnc([nH]c1=N)NC1CCN(CC1)S(=O)(=O)C)F)F
Standard InCHI:	InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)
Standard InCHIKey:	JRNJNYBQQYBCLE-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2942

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	242
0.1-0.2	1842
0.2-0.3	8561
0.3-0.4	4058
0.4-0.5	10130
0.5-0.6	5967
0.6-0.7	90
0.7-0.8	0
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
Remote Similarity	0.6596	NPC133817
Remote Similarity	0.6596	NPC476443
Remote Similarity	0.6418	NPC235194
Remote Similarity	0.6396	NPC472894
Remote Similarity	0.6392	NPC66490
Remote Similarity	0.6349	NPC58661
Remote Similarity	0.631	NPC470019
Remote Similarity	0.6304	NPC297322
Remote Similarity	0.6301	NPC472888
Remote Similarity	0.6298	NPC471316
Remote Similarity	0.629	NPC476444
Remote Similarity	0.6281	NPC143450
Remote Similarity	0.627	NPC119569
Remote Similarity	0.6256	NPC476569
Remote Similarity	0.625	NPC198401
Remote Similarity	0.6224	NPC129486
Remote Similarity	0.6216	NPC473804
Remote Similarity	0.6212	NPC475532
Remote Similarity	0.6209	NPC48202
Remote Similarity	0.6188	NPC327005
Remote Similarity	0.6184	NPC1820
Remote Similarity	0.6181	NPC17698
Remote Similarity	0.6181	NPC165285
Remote Similarity	0.6172	NPC469816
Remote Similarity	0.6172	NPC469815
Remote Similarity	0.6169	NPC181905
Remote Similarity	0.6167	NPC266425
Remote Similarity	0.6167	NPC472882
Remote Similarity	0.6163	NPC470092
Remote Similarity	0.6158	NPC13397
Remote Similarity	0.6154	NPC307682
Remote Similarity	0.615	NPC9373
Remote Similarity	0.6146	NPC116007
Remote Similarity	0.6139	NPC222524
Remote Similarity	0.6135	NPC283207
Remote Similarity	0.6133	NPC470441
Remote Similarity	0.6131	NPC279916
Remote Similarity	0.6119	NPC4669
Remote Similarity	0.6117	NPC290404
Remote Similarity	0.6108	NPC28368
Remote Similarity	0.6105	NPC201284
Remote Similarity	0.6105	NPC54243
Remote Similarity	0.6099	NPC13826
Remote Similarity	0.6099	NPC209195
Remote Similarity	0.6099	NPC237227
Remote Similarity	0.6096	NPC80928
Remote Similarity	0.6096	NPC157931
Remote Similarity	0.6085	NPC324081
Remote Similarity	0.6082	NPC57512
Remote Similarity	0.608	NPC56332
Remote Similarity	0.6078	NPC27887
Remote Similarity	0.6077	NPC267237
Remote Similarity	0.6071	NPC158900
Remote Similarity	0.607	NPC471762
Remote Similarity	0.607	NPC129578
Remote Similarity	0.6066	NPC125924
Remote Similarity	0.6061	NPC280022
Remote Similarity	0.6059	NPC153554
Remote Similarity	0.6056	NPC241263
Remote Similarity	0.6055	NPC330683
Remote Similarity	0.6055	NPC329567
Remote Similarity	0.6051	NPC93653
Remote Similarity	0.6047	NPC32298
Remote Similarity	0.6045	NPC2771
Remote Similarity	0.6044	NPC274441
Remote Similarity	0.6041	NPC299582
Remote Similarity	0.6034	NPC471321
Remote Similarity	0.6034	NPC471306
Remote Similarity	0.6033	NPC214988
Remote Similarity	0.603	NPC198254
Remote Similarity	0.603	NPC274198
Remote Similarity	0.603	NPC276506
Remote Similarity	0.6029	NPC121400
Remote Similarity	0.6029	NPC309692
Remote Similarity	0.6028	NPC476661
Remote Similarity	0.6019	NPC93574
Remote Similarity	0.6019	NPC255861
Remote Similarity	0.6012	NPC35744
Remote Similarity	0.6011	NPC474264
Remote Similarity	0.6011	NPC305717
Remote Similarity	0.601	NPC207721
Remote Similarity	0.6009	NPC477550
Remote Similarity	0.6009	NPC477552
Remote Similarity	0.6009	NPC100863
Remote Similarity	0.6009	NPC16249
Remote Similarity	0.6009	NPC478075
Remote Similarity	0.6	NPC472883
Remote Similarity	0.6	NPC66777
Remote Similarity	0.6	NPC314329
Remote Similarity	0.6	NPC476662
Remote Similarity	0.5991	NPC478008
Remote Similarity	0.599	NPC478189
Remote Similarity	0.599	NPC68967
Remote Similarity	0.599	NPC196243
Remote Similarity	0.599	NPC150308
Remote Similarity	0.599	NPC83511
Remote Similarity	0.5989	NPC474340
Remote Similarity	0.5981	NPC240130
Remote Similarity	0.5981	NPC61332
Remote Similarity	0.598	NPC39103
Remote Similarity	0.598	NPC2770
Remote Similarity	0.5979	NPC469978
Remote Similarity	0.5978	NPC281104
Remote Similarity	0.5978	NPC298884
Remote Similarity	0.5978	NPC311753
Remote Similarity	0.5972	NPC302715
Remote Similarity	0.597	NPC474881
Remote Similarity	0.596	NPC153631
Remote Similarity	0.5957	NPC314987
Remote Similarity	0.5954	NPC171023
Remote Similarity	0.5953	NPC268170
Remote Similarity	0.5953	NPC477551
Remote Similarity	0.5949	NPC287757
Remote Similarity	0.5949	NPC319320
Remote Similarity	0.5946	NPC472881
Remote Similarity	0.5944	NPC125887
Remote Similarity	0.5941	NPC53953
Remote Similarity	0.5939	NPC22014
Remote Similarity	0.5938	NPC470088
Remote Similarity	0.5936	NPC326241
Remote Similarity	0.5935	NPC234933
Remote Similarity	0.5933	NPC329790
Remote Similarity	0.5933	NPC477259
Remote Similarity	0.5933	NPC169387
Remote Similarity	0.5928	NPC476580
Remote Similarity	0.5926	NPC214368
Remote Similarity	0.5924	NPC138365
Remote Similarity	0.5924	NPC223354
Remote Similarity	0.5912	NPC211120
Remote Similarity	0.5911	NPC254053
Remote Similarity	0.5911	NPC471197
Remote Similarity	0.5909	NPC478005
Remote Similarity	0.5905	NPC469437
Remote Similarity	0.5905	NPC208890
Remote Similarity	0.5903	NPC478007
Remote Similarity	0.59	NPC471651
Remote Similarity	0.59	NPC208280
Remote Similarity	0.5897	NPC292003
Remote Similarity	0.5895	NPC189908
Remote Similarity	0.5892	NPC125269
Remote Similarity	0.589	NPC477161
Remote Similarity	0.5889	NPC41721
Remote Similarity	0.5888	NPC163867
Remote Similarity	0.5887	NPC257851
Remote Similarity	0.5885	NPC471198
Remote Similarity	0.5885	NPC153644
Remote Similarity	0.5885	NPC161544
Remote Similarity	0.5885	NPC214239
Remote Similarity	0.5882	NPC168861
Remote Similarity	0.5877	NPC28510
Remote Similarity	0.5876	NPC473580
Remote Similarity	0.5874	NPC473404
Remote Similarity	0.5874	NPC270301
Remote Similarity	0.5873	NPC314114
Remote Similarity	0.5872	NPC188907
Remote Similarity	0.587	NPC101294
Remote Similarity	0.587	NPC29650
Remote Similarity	0.587	NPC473655
Remote Similarity	0.587	NPC182428
Remote Similarity	0.587	NPC115588
Remote Similarity	0.5867	NPC470002
Remote Similarity	0.5867	NPC470001
Remote Similarity	0.5866	NPC65041
Remote Similarity	0.5866	NPC224657
Remote Similarity	0.5864	NPC471155
Remote Similarity	0.5857	NPC102959
Remote Similarity	0.5856	NPC475017
Remote Similarity	0.5856	NPC14390
Remote Similarity	0.5855	NPC469539
Remote Similarity	0.5855	NPC469540
Remote Similarity	0.5854	NPC97526
Remote Similarity	0.5854	NPC119652
Remote Similarity	0.5849	NPC206109
Remote Similarity	0.5849	NPC226708
Remote Similarity	0.5849	NPC114039
Remote Similarity	0.5847	NPC470392
Remote Similarity	0.5847	NPC301717
Remote Similarity	0.5845	NPC314659
Remote Similarity	0.5843	NPC328267
Remote Similarity	0.5843	NPC182646
Remote Similarity	0.5843	NPC93730
Remote Similarity	0.5838	NPC475544
Remote Similarity	0.5838	NPC469243
Remote Similarity	0.5837	NPC270241
Remote Similarity	0.5837	NPC285192
Remote Similarity	0.5837	NPC87391
Remote Similarity	0.5833	NPC8467
Remote Similarity	0.583	NPC469442
Remote Similarity	0.583	NPC277306
Remote Similarity	0.5829	NPC166979
Remote Similarity	0.5829	NPC254741
Remote Similarity	0.5829	NPC301341
Remote Similarity	0.5829	NPC223207
Remote Similarity	0.5829	NPC60516
Remote Similarity	0.5826	NPC288759
Remote Similarity	0.5825	NPC70092
Remote Similarity	0.5825	NPC283810
Remote Similarity	0.5824	NPC200555
Remote Similarity	0.5824	NPC196026
Remote Similarity	0.5821	NPC306669

Drug Structure

NPD2942 OpenBabel08211702562D 33 35 0 0 0 0 0 0 0 0999 V2000 7.5000 4.3301 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 4.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 6.0622 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 2.5000 0.8660 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 1.5000 0.8660 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 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.4641 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 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.1962 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.4641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 N 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 7.0000 3.4641 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 7.0000 5.1962 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 7.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 25 1 0 0 0 0 8 25 1 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 16 26 2 0 0 0 0 17 21 2 0 0 0 0 17 24 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 21 31 1 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 25 30 1 0 0 0 0 27 30 2 0 0 0 0 28 30 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001079
DrugBank	DB08094
ChEMBL	CHEMBL384304
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918852
ChEBI
CAS Number

Drug Properties

Molecular Weight	441.13
ALogP	-2.0323
MLogP	2.12
XLogP	2.016
HDA	8
HBD	3
Rotatable Bonds	10
TPSA	132.33
RO5 Violation	0