NPASS drugs

Drug Information

Drug ID:	NPD1907
Drug Name:	AG-SPT201
Molecular Formula:	C16H14F2N3O4S
Canonical SMILES:	COc1c(OC)ccnc1C[S@](=O)c1[n-]c2c(n1)ccc(c2)OC(F)F
Standard InCHI:	InChI=1S/C16H14F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3/q-1/t26-/m0/s1
Standard InCHIKey:	HEYBXKVTQOEUTP-SANMLTNESA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1907

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	880
0.1-0.2	11293
0.2-0.3	8719
0.3-0.4	6586
0.4-0.5	2688
0.5-0.6	648
0.6-0.7	74
0.7-0.8	1
0.8-0.85	0
0.85-0.9	1
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
High Similarity	0.8904	NPC316756
Intermediate Similarity	0.7009	NPC20249
Remote Similarity	0.6942	NPC30540
Remote Similarity	0.6787	NPC226202
Remote Similarity	0.6777	NPC258773
Remote Similarity	0.6712	NPC206251
Remote Similarity	0.6712	NPC74382
Remote Similarity	0.6682	NPC1527
Remote Similarity	0.6614	NPC472068
Remote Similarity	0.6606	NPC224327
Remote Similarity	0.6603	NPC285635
Remote Similarity	0.6573	NPC476518
Remote Similarity	0.6562	NPC84853
Remote Similarity	0.6561	NPC472031
Remote Similarity	0.6561	NPC472067
Remote Similarity	0.6561	NPC472066
Remote Similarity	0.656	NPC219963
Remote Similarity	0.656	NPC266551
Remote Similarity	0.656	NPC118776
Remote Similarity	0.656	NPC161887
Remote Similarity	0.6555	NPC308906
Remote Similarity	0.6542	NPC14651
Remote Similarity	0.6542	NPC121658
Remote Similarity	0.6491	NPC187558
Remote Similarity	0.6476	NPC267928
Remote Similarity	0.6435	NPC111624
Remote Similarity	0.6398	NPC242923
Remote Similarity	0.6391	NPC315957
Remote Similarity	0.6384	NPC110741
Remote Similarity	0.6356	NPC134079
Remote Similarity	0.6342	NPC56271
Remote Similarity	0.634	NPC287208
Remote Similarity	0.632	NPC19872
Remote Similarity	0.626	NPC39092
Remote Similarity	0.625	NPC121772
Remote Similarity	0.6245	NPC174672
Remote Similarity	0.6235	NPC477796
Remote Similarity	0.6235	NPC477805
Remote Similarity	0.6235	NPC187145
Remote Similarity	0.6235	NPC477806
Remote Similarity	0.6235	NPC477795
Remote Similarity	0.6208	NPC162530
Remote Similarity	0.6198	NPC12100
Remote Similarity	0.6186	NPC471736
Remote Similarity	0.6176	NPC174758
Remote Similarity	0.6176	NPC185782
Remote Similarity	0.617	NPC245816
Remote Similarity	0.617	NPC476138
Remote Similarity	0.6167	NPC26679
Remote Similarity	0.6154	NPC232727
Remote Similarity	0.6134	NPC308392
Remote Similarity	0.6134	NPC82548
Remote Similarity	0.6132	NPC473513
Remote Similarity	0.6111	NPC176538
Remote Similarity	0.6107	NPC197141
Remote Similarity	0.6096	NPC160666
Remote Similarity	0.6085	NPC470586
Remote Similarity	0.6065	NPC25899
Remote Similarity	0.6041	NPC173080
Remote Similarity	0.6037	NPC79911
Remote Similarity	0.6033	NPC471603
Remote Similarity	0.6025	NPC8022
Remote Similarity	0.6025	NPC274982
Remote Similarity	0.6025	NPC470799
Remote Similarity	0.6017	NPC123976
Remote Similarity	0.6017	NPC195268
Remote Similarity	0.6017	NPC133140
Remote Similarity	0.6017	NPC167860
Remote Similarity	0.6016	NPC314954
Remote Similarity	0.6016	NPC17565
Remote Similarity	0.6016	NPC315822
Remote Similarity	0.6008	NPC36229
Remote Similarity	0.6008	NPC16452
Remote Similarity	0.6008	NPC476581
Remote Similarity	0.6	NPC222592
Remote Similarity	0.6	NPC168486
Remote Similarity	0.5991	NPC284559
Remote Similarity	0.5991	NPC120798
Remote Similarity	0.5984	NPC65277
Remote Similarity	0.5981	NPC36168
Remote Similarity	0.5967	NPC316981
Remote Similarity	0.5966	NPC475774
Remote Similarity	0.5963	NPC48192
Remote Similarity	0.5957	NPC472289
Remote Similarity	0.5955	NPC150447
Remote Similarity	0.5951	NPC193267
Remote Similarity	0.5951	NPC213530
Remote Similarity	0.5945	NPC469554
Remote Similarity	0.5943	NPC476287
Remote Similarity	0.5941	NPC285558
Remote Similarity	0.594	NPC13880
Remote Similarity	0.5936	NPC153467
Remote Similarity	0.5934	NPC476465
Remote Similarity	0.5932	NPC476578
Remote Similarity	0.5932	NPC4071
Remote Similarity	0.5932	NPC476582
Remote Similarity	0.593	NPC471614
Remote Similarity	0.5922	NPC141053
Remote Similarity	0.5913	NPC110151
Remote Similarity	0.5906	NPC21461
Remote Similarity	0.5904	NPC310118
Remote Similarity	0.5904	NPC17305
Remote Similarity	0.5902	NPC53069
Remote Similarity	0.5902	NPC296482
Remote Similarity	0.5902	NPC202768
Remote Similarity	0.5893	NPC95898
Remote Similarity	0.5887	NPC296527
Remote Similarity	0.5882	NPC101543
Remote Similarity	0.5882	NPC31930
Remote Similarity	0.5878	NPC266931
Remote Similarity	0.5865	NPC18487
Remote Similarity	0.5862	NPC76748
Remote Similarity	0.5855	NPC307963
Remote Similarity	0.5843	NPC260434
Remote Similarity	0.584	NPC60621
Remote Similarity	0.584	NPC477019
Remote Similarity	0.584	NPC234197
Remote Similarity	0.5839	NPC478013
Remote Similarity	0.5837	NPC96405
Remote Similarity	0.5837	NPC202605
Remote Similarity	0.5837	NPC112206
Remote Similarity	0.5837	NPC171409
Remote Similarity	0.5837	NPC92111
Remote Similarity	0.5826	NPC313189
Remote Similarity	0.5818	NPC177404
Remote Similarity	0.5805	NPC251090
Remote Similarity	0.5792	NPC295898
Remote Similarity	0.5787	NPC198673
Remote Similarity	0.5783	NPC84478
Remote Similarity	0.5779	NPC472434
Remote Similarity	0.5779	NPC469589
Remote Similarity	0.5763	NPC171393
Remote Similarity	0.5763	NPC295452
Remote Similarity	0.5761	NPC135549
Remote Similarity	0.576	NPC292958
Remote Similarity	0.576	NPC250178
Remote Similarity	0.5756	NPC41982
Remote Similarity	0.5756	NPC168911
Remote Similarity	0.5753	NPC295228
Remote Similarity	0.5752	NPC26543
Remote Similarity	0.5748	NPC220523
Remote Similarity	0.5739	NPC176127
Remote Similarity	0.5738	NPC242209
Remote Similarity	0.5736	NPC470889
Remote Similarity	0.5735	NPC477634
Remote Similarity	0.5733	NPC314573
Remote Similarity	0.5731	NPC122436
Remote Similarity	0.573	NPC314056
Remote Similarity	0.5725	NPC99891
Remote Similarity	0.5721	NPC263439
Remote Similarity	0.5714	NPC24802
Remote Similarity	0.5703	NPC170114
Remote Similarity	0.5703	NPC288349
Remote Similarity	0.5703	NPC476161
Remote Similarity	0.5702	NPC200836
Remote Similarity	0.5696	NPC280638
Remote Similarity	0.5691	NPC290689
Remote Similarity	0.5691	NPC5145
Remote Similarity	0.569	NPC239954
Remote Similarity	0.5679	NPC274291
Remote Similarity	0.5679	NPC47059
Remote Similarity	0.5679	NPC165349
Remote Similarity	0.5679	NPC329708
Remote Similarity	0.5679	NPC264166
Remote Similarity	0.5679	NPC118832
Remote Similarity	0.5667	NPC287437
Remote Similarity	0.5667	NPC472435
Remote Similarity	0.5664	NPC107160
Remote Similarity	0.5663	NPC470549
Remote Similarity	0.5663	NPC235076
Remote Similarity	0.5661	NPC66815
Remote Similarity	0.5658	NPC224764
Remote Similarity	0.5658	NPC194724
Remote Similarity	0.565	NPC118511
Remote Similarity	0.5642	NPC179896
Remote Similarity	0.5638	NPC53144
Remote Similarity	0.5635	NPC136924
Remote Similarity	0.563	NPC46970
Remote Similarity	0.5628	NPC113369
Remote Similarity	0.5628	NPC11464
Remote Similarity	0.5628	NPC188420
Remote Similarity	0.5622	NPC471080
Remote Similarity	0.5622	NPC469592
Remote Similarity	0.5622	NPC42591
Remote Similarity	0.562	NPC469792
Remote Similarity	0.562	NPC469308
Remote Similarity	0.5619	NPC164664
Remote Similarity	0.5617	NPC230805
Remote Similarity	0.5613	NPC174049
Remote Similarity	0.5611	NPC472061
Remote Similarity	0.5609	NPC42979
Remote Similarity	0.5609	NPC472168
Remote Similarity	0.5608	NPC130570
Remote Similarity	0.5606	NPC148889
Remote Similarity	0.5605	NPC208284
Remote Similarity	0.5605	NPC146418
Remote Similarity	0.5604	NPC74619
Remote Similarity	0.5604	NPC472436
Remote Similarity	0.5603	NPC244536
Remote Similarity	0.5602	NPC476167

Drug Structure

NPD1907 OpenBabel08211701392D 26 28 0 0 0 0 0 0 0 0999 V2000 6.0878 -3.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -3.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 1.6910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 1.6910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 2.0878 0.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 -3.4071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -3.4071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 S 0 0 1 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 13 2 0 0 0 0 6 19 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 25 1 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 16 26 1 0 0 0 0 26 22 2 1 0 0 0 M CHG 1 21 -1 M END $$$$

External Identifiers

TTD	DIB016148
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	382.07
ALogP	-0.284
MLogP	2.12
XLogP	0.079
HDA	7
HBD	0
Rotatable Bonds	11
TPSA	88.69
RO5 Violation	0