NPASS drugs

Drug Information

Drug ID:	NPD6207
Drug Name:	API-023
Molecular Formula:	C25H25N3O8S2
Canonical SMILES:	COc1ccc2c(c1)nc(n2S(=O)(=O)c1ccc(cc1)OCC(=O)[O-])S(=O)Cc1ncc(c(c1C)OC)C
Standard InCHI:	InChI=1S/C25H25N3O8S2/c1-15-12-26-21(16(2)24(15)35-4)14-37(31)25-27-20-11-18(34-3)7-10-22(20)28(25)38(32,33)19-8-5-17(6-9-19)36-13-23(29)30/h5-12H,13-14H2,1-4H3,(H,29,30)/p-1
Standard InCHIKey:	PPCGSVWOZKNPCX-UHFFFAOYSA-M
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6207

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	503
0.1-0.2	5988
0.2-0.3	7717
0.3-0.4	12157
0.4-0.5	2920
0.5-0.6	1413
0.6-0.7	190
0.7-0.8	2
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	0.7846	NPC316756
Intermediate Similarity	0.7108	NPC187145
Remote Similarity	0.6911	NPC39092
Remote Similarity	0.6891	NPC150447
Remote Similarity	0.686	NPC30540
Remote Similarity	0.676	NPC308906
Remote Similarity	0.6748	NPC242923
Remote Similarity	0.6735	NPC174672
Remote Similarity	0.6705	NPC471614
Remote Similarity	0.6692	NPC477806
Remote Similarity	0.6692	NPC477805
Remote Similarity	0.6692	NPC477796
Remote Similarity	0.6692	NPC477795
Remote Similarity	0.6667	NPC174758
Remote Similarity	0.6653	NPC470586
Remote Similarity	0.664	NPC167860
Remote Similarity	0.664	NPC123976
Remote Similarity	0.6626	NPC82548
Remote Similarity	0.6615	NPC315822
Remote Similarity	0.6612	NPC315957
Remote Similarity	0.6584	NPC232727
Remote Similarity	0.6582	NPC134079
Remote Similarity	0.6575	NPC60621
Remote Similarity	0.6568	NPC206251
Remote Similarity	0.6568	NPC74382
Remote Similarity	0.6567	NPC118776
Remote Similarity	0.6561	NPC213530
Remote Similarity	0.6561	NPC193267
Remote Similarity	0.6553	NPC99891
Remote Similarity	0.655	NPC258773
Remote Similarity	0.6543	NPC56271
Remote Similarity	0.6543	NPC176538
Remote Similarity	0.6533	NPC285635
Remote Similarity	0.652	NPC471603
Remote Similarity	0.6508	NPC274982
Remote Similarity	0.6504	NPC285558
Remote Similarity	0.65	NPC160666
Remote Similarity	0.6494	NPC476287
Remote Similarity	0.6493	NPC472068
Remote Similarity	0.6488	NPC267928
Remote Similarity	0.6471	NPC224327
Remote Similarity	0.6457	NPC197141
Remote Similarity	0.6452	NPC478013
Remote Similarity	0.6448	NPC110151
Remote Similarity	0.6444	NPC472031
Remote Similarity	0.6444	NPC472066
Remote Similarity	0.6444	NPC472067
Remote Similarity	0.6426	NPC287208
Remote Similarity	0.6409	NPC153467
Remote Similarity	0.6408	NPC121772
Remote Similarity	0.6406	NPC128115
Remote Similarity	0.6404	NPC295452
Remote Similarity	0.6404	NPC171393
Remote Similarity	0.6402	NPC110741
Remote Similarity	0.6382	NPC469308
Remote Similarity	0.6381	NPC310118
Remote Similarity	0.6344	NPC314056
Remote Similarity	0.6341	NPC19872
Remote Similarity	0.6326	NPC470889
Remote Similarity	0.6324	NPC296482
Remote Similarity	0.6324	NPC472098
Remote Similarity	0.6324	NPC53069
Remote Similarity	0.6324	NPC202768
Remote Similarity	0.6324	NPC26679
Remote Similarity	0.6322	NPC195268
Remote Similarity	0.6322	NPC133140
Remote Similarity	0.6314	NPC222592
Remote Similarity	0.6314	NPC168486
Remote Similarity	0.6312	NPC260434
Remote Similarity	0.631	NPC290689
Remote Similarity	0.6305	NPC476581
Remote Similarity	0.6305	NPC36229
Remote Similarity	0.6305	NPC16452
Remote Similarity	0.6303	NPC478012
Remote Similarity	0.6303	NPC478011
Remote Similarity	0.6298	NPC314954
Remote Similarity	0.6296	NPC472434
Remote Similarity	0.6293	NPC476518
Remote Similarity	0.6292	NPC101350
Remote Similarity	0.6291	NPC472435
Remote Similarity	0.6289	NPC12100
Remote Similarity	0.6288	NPC469554
Remote Similarity	0.6285	NPC208284
Remote Similarity	0.6281	NPC314176
Remote Similarity	0.6278	NPC295228
Remote Similarity	0.6269	NPC122436
Remote Similarity	0.6266	NPC14651
Remote Similarity	0.6266	NPC121658
Remote Similarity	0.6266	NPC472289
Remote Similarity	0.6255	NPC313189
Remote Similarity	0.6255	NPC235685
Remote Similarity	0.625	NPC148183
Remote Similarity	0.625	NPC152768
Remote Similarity	0.6245	NPC5145
Remote Similarity	0.624	NPC250178
Remote Similarity	0.6235	NPC476582
Remote Similarity	0.6235	NPC4071
Remote Similarity	0.6235	NPC476578
Remote Similarity	0.6223	NPC472436
Remote Similarity	0.622	NPC477633
Remote Similarity	0.6215	NPC471736
Remote Similarity	0.6212	NPC115595
Remote Similarity	0.621	NPC234197
Remote Similarity	0.621	NPC477019
Remote Similarity	0.6207	NPC130570
Remote Similarity	0.6206	NPC185782
Remote Similarity	0.6203	NPC141053
Remote Similarity	0.6201	NPC41982
Remote Similarity	0.62	NPC200836
Remote Similarity	0.62	NPC223427
Remote Similarity	0.62	NPC476138
Remote Similarity	0.62	NPC245816
Remote Similarity	0.6196	NPC171409
Remote Similarity	0.6196	NPC96405
Remote Similarity	0.6194	NPC168911
Remote Similarity	0.6192	NPC17305
Remote Similarity	0.6187	NPC170114
Remote Similarity	0.6185	NPC31930
Remote Similarity	0.618	NPC1527
Remote Similarity	0.6175	NPC475070
Remote Similarity	0.617	NPC111624
Remote Similarity	0.6166	NPC308392
Remote Similarity	0.6166	NPC476465
Remote Similarity	0.6165	NPC101543
Remote Similarity	0.6165	NPC74619
Remote Similarity	0.6154	NPC472099
Remote Similarity	0.6151	NPC219963
Remote Similarity	0.6151	NPC472111
Remote Similarity	0.6148	NPC470549
Remote Similarity	0.6145	NPC65277
Remote Similarity	0.6142	NPC469589
Remote Similarity	0.6141	NPC20249
Remote Similarity	0.6135	NPC53144
Remote Similarity	0.6133	NPC202605
Remote Similarity	0.6133	NPC264176
Remote Similarity	0.6133	NPC112206
Remote Similarity	0.6126	NPC135549
Remote Similarity	0.6113	NPC13880
Remote Similarity	0.6109	NPC63971
Remote Similarity	0.6109	NPC266931
Remote Similarity	0.6109	NPC91868
Remote Similarity	0.6107	NPC76748
Remote Similarity	0.6104	NPC287437
Remote Similarity	0.6103	NPC124300
Remote Similarity	0.6102	NPC475024
Remote Similarity	0.6098	NPC307963
Remote Similarity	0.6096	NPC211813
Remote Similarity	0.6095	NPC310618
Remote Similarity	0.6085	NPC235076
Remote Similarity	0.6083	NPC161887
Remote Similarity	0.6083	NPC266551
Remote Similarity	0.6082	NPC92111
Remote Similarity	0.6081	NPC291609
Remote Similarity	0.6078	NPC152620
Remote Similarity	0.6077	NPC100079
Remote Similarity	0.6077	NPC23614
Remote Similarity	0.6075	NPC107160
Remote Similarity	0.6073	NPC280638
Remote Similarity	0.6071	NPC258048
Remote Similarity	0.6071	NPC475774
Remote Similarity	0.607	NPC316981
Remote Similarity	0.6066	NPC296527
Remote Similarity	0.6064	NPC239954
Remote Similarity	0.6062	NPC8022
Remote Similarity	0.6062	NPC470799
Remote Similarity	0.6055	NPC188420
Remote Similarity	0.6054	NPC17565
Remote Similarity	0.605	NPC478006
Remote Similarity	0.6048	NPC251090
Remote Similarity	0.6047	NPC271215
Remote Similarity	0.6047	NPC151781
Remote Similarity	0.6047	NPC149471
Remote Similarity	0.6047	NPC316181
Remote Similarity	0.6047	NPC74562
Remote Similarity	0.6036	NPC178858
Remote Similarity	0.6032	NPC226202
Remote Similarity	0.6032	NPC295898
Remote Similarity	0.6032	NPC198673
Remote Similarity	0.6029	NPC26543
Remote Similarity	0.6024	NPC323345
Remote Similarity	0.6024	NPC470164
Remote Similarity	0.6015	NPC314270
Remote Similarity	0.6015	NPC473822
Remote Similarity	0.6014	NPC478009
Remote Similarity	0.6014	NPC478010
Remote Similarity	0.6009	NPC177404
Remote Similarity	0.6008	NPC162484
Remote Similarity	0.6008	NPC251160
Remote Similarity	0.6007	NPC476999
Remote Similarity	0.6007	NPC148889
Remote Similarity	0.6	NPC21638
Remote Similarity	0.6	NPC125597
Remote Similarity	0.5993	NPC471762
Remote Similarity	0.5993	NPC66777
Remote Similarity	0.5992	NPC46451
Remote Similarity	0.5992	NPC11464
Remote Similarity	0.5992	NPC85273
Remote Similarity	0.5986	NPC140284
Remote Similarity	0.5986	NPC75609
Remote Similarity	0.5985	NPC469592

Drug Structure

NPD6207 OpenBabel08211709092D 38 41 0 0 0 0 0 0 0 0999 V2000 1.6716 5.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9895 3.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7946 3.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5247 4.9334 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 -2.4563 2.1230 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 -1.7872 1.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 3.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 4.2132 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 2.5032 1.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8795 4.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0385 3.5952 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 -2.1473 3.0741 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 -0.5000 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2953 2.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.5878 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 2.8305 4.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3443 3.2351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5388 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 -6.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9680 0.3006 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 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8164 3.8172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5737 5.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 1.2788 0.0000 S 0 0 3 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 15 1 0 0 0 0 2 16 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 5 8 1 0 0 0 0 5 17 2 0 0 0 0 6 9 2 0 0 0 0 6 17 1 0 0 0 0 7 10 2 0 0 0 0 7 18 1 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 10 22 1 0 0 0 0 11 18 2 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 26 2 0 0 0 0 13 23 1 0 0 0 0 13 36 1 0 0 0 0 14 21 1 0 0 0 0 14 37 1 0 0 0 0 15 24 2 0 0 0 0 16 21 2 0 0 0 0 16 24 1 0 0 0 0 17 36 1 0 0 0 0 18 34 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 27 1 0 0 0 0 21 26 1 0 0 0 0 22 28 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 35 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 25 37 1 0 0 0 0 28 38 1 0 0 0 0 31 37 2 0 0 0 0 32 38 2 0 0 0 0 33 38 2 0 0 0 0 M CHG 1 30 -1 M END $$$$

External Identifiers

TTD	DIB016803
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	558.10
ALogP	-1.5392
MLogP	2.78
XLogP	1.128
HDA	8
HBD	0
Rotatable Bonds	15
TPSA	177.33
RO5 Violation	0