NPASS drugs

Drug Information

Drug ID:	NPD4505
Drug Name:	BVT-74316
Molecular Formula:	C21H24N2O5S
Canonical SMILES:	COc1ccc(cc1NS(=O)(=O)c1cc(OC2CCNCC2)c2c(c1)cco2)C
Standard InCHI:	InChI=1S/C21H24N2O5S/c1-14-3-4-19(26-2)18(11-14)23-29(24,25)17-12-15-7-10-27-21(15)20(13-17)28-16-5-8-22-9-6-16/h3-4,7,10-13,16,22-23H,5-6,8-9H2,1-2H3
Standard InCHIKey:	UPQJYTNALAIZCC-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4505

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	310
0.1-0.2	1784
0.2-0.3	7202
0.3-0.4	5843
0.4-0.5	6186
0.5-0.6	9112
0.6-0.7	453
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	0.6765	NPC206372
Remote Similarity	0.6765	NPC203424
Remote Similarity	0.6754	NPC157958
Remote Similarity	0.6682	NPC174783
Remote Similarity	0.6681	NPC195120
Remote Similarity	0.6681	NPC87560
Remote Similarity	0.6652	NPC163867
Remote Similarity	0.6652	NPC268223
Remote Similarity	0.662	NPC283810
Remote Similarity	0.6612	NPC154922
Remote Similarity	0.6609	NPC222561
Remote Similarity	0.6608	NPC311781
Remote Similarity	0.6605	NPC329992
Remote Similarity	0.6594	NPC473422
Remote Similarity	0.6594	NPC268077
Remote Similarity	0.6591	NPC214629
Remote Similarity	0.659	NPC472163
Remote Similarity	0.659	NPC121400
Remote Similarity	0.6579	NPC67346
Remote Similarity	0.6567	NPC61731
Remote Similarity	0.6567	NPC186569
Remote Similarity	0.6565	NPC126211
Remote Similarity	0.6555	NPC118154
Remote Similarity	0.6555	NPC157983
Remote Similarity	0.655	NPC207971
Remote Similarity	0.6544	NPC85613
Remote Similarity	0.654	NPC134702
Remote Similarity	0.6538	NPC60211
Remote Similarity	0.6535	NPC27220
Remote Similarity	0.6526	NPC474858
Remote Similarity	0.6524	NPC25961
Remote Similarity	0.6511	NPC124658
Remote Similarity	0.6511	NPC227361
Remote Similarity	0.6507	NPC43069
Remote Similarity	0.6507	NPC140577
Remote Similarity	0.6491	NPC268170
Remote Similarity	0.6485	NPC476069
Remote Similarity	0.6483	NPC148391
Remote Similarity	0.648	NPC113455
Remote Similarity	0.6476	NPC193906
Remote Similarity	0.6476	NPC71124
Remote Similarity	0.6476	NPC23080
Remote Similarity	0.6471	NPC182853
Remote Similarity	0.6468	NPC116178
Remote Similarity	0.6466	NPC308943
Remote Similarity	0.6462	NPC250076
Remote Similarity	0.6461	NPC13249
Remote Similarity	0.646	NPC108847
Remote Similarity	0.6458	NPC118189
Remote Similarity	0.6455	NPC115906
Remote Similarity	0.6455	NPC473562
Remote Similarity	0.6447	NPC5374
Remote Similarity	0.6441	NPC321166
Remote Similarity	0.6441	NPC217903
Remote Similarity	0.6438	NPC329816
Remote Similarity	0.6435	NPC97086
Remote Similarity	0.6429	NPC195636
Remote Similarity	0.6415	NPC26353
Remote Similarity	0.6414	NPC298449
Remote Similarity	0.6414	NPC55470
Remote Similarity	0.6406	NPC227683
Remote Similarity	0.6403	NPC120239
Remote Similarity	0.6402	NPC35345
Remote Similarity	0.6402	NPC109238
Remote Similarity	0.6398	NPC3273
Remote Similarity	0.6398	NPC268008
Remote Similarity	0.6396	NPC149571
Remote Similarity	0.6395	NPC198160
Remote Similarity	0.6393	NPC5167
Remote Similarity	0.6391	NPC214368
Remote Similarity	0.639	NPC76478
Remote Similarity	0.6389	NPC73280
Remote Similarity	0.6385	NPC15764
Remote Similarity	0.6385	NPC153631
Remote Similarity	0.6376	NPC241263
Remote Similarity	0.6376	NPC4669
Remote Similarity	0.6375	NPC256422
Remote Similarity	0.6372	NPC254957
Remote Similarity	0.6372	NPC19948
Remote Similarity	0.6371	NPC114468
Remote Similarity	0.6371	NPC30749
Remote Similarity	0.6371	NPC160113
Remote Similarity	0.6371	NPC476220
Remote Similarity	0.6364	NPC243483
Remote Similarity	0.6364	NPC232533
Remote Similarity	0.636	NPC66909
Remote Similarity	0.6356	NPC295479
Remote Similarity	0.6356	NPC220241
Remote Similarity	0.6355	NPC139876
Remote Similarity	0.6353	NPC270515
Remote Similarity	0.6352	NPC476436
Remote Similarity	0.6347	NPC135370
Remote Similarity	0.6345	NPC2905
Remote Similarity	0.6343	NPC284842
Remote Similarity	0.634	NPC46990
Remote Similarity	0.6338	NPC158900
Remote Similarity	0.6335	NPC27887
Remote Similarity	0.6332	NPC215098
Remote Similarity	0.6332	NPC73020
Remote Similarity	0.6332	NPC70290
Remote Similarity	0.6332	NPC46744
Remote Similarity	0.6332	NPC14622
Remote Similarity	0.6332	NPC124302
Remote Similarity	0.6332	NPC17677
Remote Similarity	0.633	NPC67978
Remote Similarity	0.633	NPC303581
Remote Similarity	0.633	NPC186392
Remote Similarity	0.6326	NPC99968
Remote Similarity	0.6326	NPC216092
Remote Similarity	0.6326	NPC296540
Remote Similarity	0.6326	NPC309335
Remote Similarity	0.6323	NPC116007
Remote Similarity	0.6322	NPC7560
Remote Similarity	0.6318	NPC35680
Remote Similarity	0.6318	NPC38964
Remote Similarity	0.6311	NPC231924
Remote Similarity	0.6309	NPC38961
Remote Similarity	0.6301	NPC315631
Remote Similarity	0.6298	NPC100573
Remote Similarity	0.6298	NPC117463
Remote Similarity	0.6298	NPC207873
Remote Similarity	0.6293	NPC2173
Remote Similarity	0.6293	NPC28326
Remote Similarity	0.6293	NPC119818
Remote Similarity	0.6293	NPC202771
Remote Similarity	0.6293	NPC328700
Remote Similarity	0.6287	NPC218303
Remote Similarity	0.6286	NPC285254
Remote Similarity	0.6279	NPC243509
Remote Similarity	0.6277	NPC314100
Remote Similarity	0.6277	NPC120671
Remote Similarity	0.6277	NPC226652
Remote Similarity	0.6277	NPC72788
Remote Similarity	0.6276	NPC176113
Remote Similarity	0.6273	NPC308267
Remote Similarity	0.6273	NPC190351
Remote Similarity	0.6273	NPC474815
Remote Similarity	0.627	NPC476258
Remote Similarity	0.627	NPC304837
Remote Similarity	0.6267	NPC65846
Remote Similarity	0.6266	NPC255861
Remote Similarity	0.6266	NPC82056
Remote Similarity	0.6266	NPC93574
Remote Similarity	0.6266	NPC41216
Remote Similarity	0.6261	NPC234933
Remote Similarity	0.6261	NPC267408
Remote Similarity	0.6261	NPC305542
Remote Similarity	0.6261	NPC83019
Remote Similarity	0.6256	NPC196231
Remote Similarity	0.6255	NPC329830
Remote Similarity	0.6255	NPC212123
Remote Similarity	0.625	NPC64576
Remote Similarity	0.625	NPC201055
Remote Similarity	0.625	NPC104682
Remote Similarity	0.625	NPC254045
Remote Similarity	0.625	NPC132385
Remote Similarity	0.625	NPC151470
Remote Similarity	0.6245	NPC474366
Remote Similarity	0.6245	NPC19175
Remote Similarity	0.6239	NPC179015
Remote Similarity	0.6239	NPC141440
Remote Similarity	0.6239	NPC173149
Remote Similarity	0.6233	NPC314725
Remote Similarity	0.6233	NPC33320
Remote Similarity	0.6233	NPC228501
Remote Similarity	0.6233	NPC313375
Remote Similarity	0.6232	NPC293201
Remote Similarity	0.623	NPC251071
Remote Similarity	0.6229	NPC90185
Remote Similarity	0.6225	NPC476429
Remote Similarity	0.6224	NPC313327
Remote Similarity	0.6221	NPC272722
Remote Similarity	0.622	NPC299923
Remote Similarity	0.6218	NPC471532
Remote Similarity	0.6217	NPC204580
Remote Similarity	0.6216	NPC190461
Remote Similarity	0.6216	NPC62640
Remote Similarity	0.6215	NPC261484
Remote Similarity	0.6215	NPC291173
Remote Similarity	0.6213	NPC246140
Remote Similarity	0.6213	NPC195787
Remote Similarity	0.6211	NPC1820
Remote Similarity	0.621	NPC67450
Remote Similarity	0.621	NPC24019
Remote Similarity	0.621	NPC210460
Remote Similarity	0.621	NPC155264
Remote Similarity	0.621	NPC193881
Remote Similarity	0.6206	NPC41501
Remote Similarity	0.6204	NPC314861
Remote Similarity	0.6203	NPC85661
Remote Similarity	0.6202	NPC203373
Remote Similarity	0.6201	NPC469816
Remote Similarity	0.6201	NPC469815
Remote Similarity	0.6199	NPC131866
Remote Similarity	0.6199	NPC51404
Remote Similarity	0.6198	NPC77777
Remote Similarity	0.6197	NPC473460
Remote Similarity	0.6197	NPC57512
Remote Similarity	0.6195	NPC471650
Remote Similarity	0.6193	NPC471604

Drug Structure

NPD4505 OpenBabel08211705262D 31 34 0 0 0 0 0 0 0 0999 V2000 -1.0000 -3.4641 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 -2.5981 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 3.4641 3.0000 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 -1.6092 3.1691 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 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.7321 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 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 2.5981 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 -1.5000 -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 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 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 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 -3.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 3.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 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 5.1962 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 26 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 22 1 0 0 0 0 9 22 1 0 0 0 0 10 27 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 15 21 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 26 1 0 0 0 0 20 21 2 0 0 0 0 20 28 1 0 0 0 0 21 27 1 0 0 0 0 22 30 1 0 0 0 0 23 29 1 0 0 0 0 23 31 1 0 0 0 0 24 29 2 0 0 0 0 25 29 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006976
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	416.14
ALogP	-1.6781
MLogP	2.89
XLogP	2.833
HDA	4
HBD	2
Rotatable Bonds	8
TPSA	98.18
RO5 Violation	0