NPASS drugs

Drug Information

Drug ID:	NPD6250
Drug Name:	L-702958
Molecular Formula:	C25H27N3O4S
Canonical SMILES:	N#Cc1ccc2c(c1)CC[C@H](C2)N1CCC2(CC1)CC(=O)c1c(O2)ccc(c1)NS(=O)(=O)C
Standard InCHI:	InChI=1S/C25H27N3O4S/c1-33(30,31)27-20-5-7-24-22(14-20)23(29)15-25(32-24)8-10-28(11-9-25)21-6-4-18-12-17(16-26)2-3-19(18)13-21/h2-3,5,7,12,14,21,27H,4,6,8-11,13,15H2,1H3/t21-/m1/s1
Standard InCHIKey:	IQLSBKXSEGGVPO-OAQYLSRUSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6250

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	327
0.1-0.2	1681
0.2-0.3	6099
0.3-0.4	6492
0.4-0.5	7417
0.5-0.6	8323
0.6-0.7	549
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	0.7009	NPC308943
Intermediate Similarity	0.7009	NPC222561
Remote Similarity	0.693	NPC478075
Remote Similarity	0.6872	NPC234933
Remote Similarity	0.6856	NPC133817
Remote Similarity	0.6856	NPC476443
Remote Similarity	0.684	NPC241263
Remote Similarity	0.6798	NPC222524
Remote Similarity	0.6787	NPC298449
Remote Similarity	0.6787	NPC55470
Remote Similarity	0.6786	NPC199737
Remote Similarity	0.6765	NPC327005
Remote Similarity	0.6763	NPC21425
Remote Similarity	0.6761	NPC317727
Remote Similarity	0.6748	NPC473007
Remote Similarity	0.6745	NPC163867
Remote Similarity	0.6744	NPC15987
Remote Similarity	0.6735	NPC93653
Remote Similarity	0.6729	NPC138830
Remote Similarity	0.6714	NPC23080
Remote Similarity	0.6714	NPC17677
Remote Similarity	0.6714	NPC193906
Remote Similarity	0.6699	NPC474059
Remote Similarity	0.6699	NPC473008
Remote Similarity	0.6682	NPC313112
Remote Similarity	0.6682	NPC301292
Remote Similarity	0.6667	NPC288759
Remote Similarity	0.6667	NPC474814
Remote Similarity	0.6667	NPC112336
Remote Similarity	0.6651	NPC268170
Remote Similarity	0.6636	NPC255861
Remote Similarity	0.6636	NPC93574
Remote Similarity	0.6622	NPC116178
Remote Similarity	0.6621	NPC198160
Remote Similarity	0.662	NPC477258
Remote Similarity	0.6618	NPC285941
Remote Similarity	0.6606	NPC25961
Remote Similarity	0.6602	NPC288305
Remote Similarity	0.6592	NPC217903
Remote Similarity	0.6592	NPC321166
Remote Similarity	0.6584	NPC469671
Remote Similarity	0.6584	NPC126676
Remote Similarity	0.6571	NPC477259
Remote Similarity	0.6571	NPC169387
Remote Similarity	0.6555	NPC116007
Remote Similarity	0.6544	NPC471489
Remote Similarity	0.654	NPC208890
Remote Similarity	0.6535	NPC471778
Remote Similarity	0.6522	NPC115588
Remote Similarity	0.6522	NPC190461
Remote Similarity	0.6516	NPC100573
Remote Similarity	0.6516	NPC207873
Remote Similarity	0.6509	NPC1820
Remote Similarity	0.6504	NPC321226
Remote Similarity	0.6504	NPC328856
Remote Similarity	0.6504	NPC180210
Remote Similarity	0.6504	NPC478046
Remote Similarity	0.6504	NPC314914
Remote Similarity	0.6504	NPC478047
Remote Similarity	0.6502	NPC471648
Remote Similarity	0.6498	NPC67904
Remote Similarity	0.6495	NPC230313
Remote Similarity	0.6493	NPC477998
Remote Similarity	0.6491	NPC170101
Remote Similarity	0.649	NPC27887
Remote Similarity	0.6484	NPC41216
Remote Similarity	0.6483	NPC154922
Remote Similarity	0.6476	NPC284236
Remote Similarity	0.6476	NPC316368
Remote Similarity	0.6473	NPC305542
Remote Similarity	0.6468	NPC153631
Remote Similarity	0.6465	NPC470023
Remote Similarity	0.6463	NPC478083
Remote Similarity	0.6463	NPC280799
Remote Similarity	0.6462	NPC45389
Remote Similarity	0.6462	NPC166979
Remote Similarity	0.646	NPC470001
Remote Similarity	0.646	NPC478048
Remote Similarity	0.646	NPC470002
Remote Similarity	0.6449	NPC203972
Remote Similarity	0.6444	NPC30749
Remote Similarity	0.6441	NPC160113
Remote Similarity	0.6441	NPC476220
Remote Similarity	0.6438	NPC473005
Remote Similarity	0.6436	NPC471652
Remote Similarity	0.6432	NPC28510
Remote Similarity	0.6416	NPC176113
Remote Similarity	0.6415	NPC329790
Remote Similarity	0.6413	NPC46990
Remote Similarity	0.6409	NPC207971
Remote Similarity	0.6408	NPC227683
Remote Similarity	0.6406	NPC100863
Remote Similarity	0.6405	NPC120239
Remote Similarity	0.6404	NPC471651
Remote Similarity	0.6402	NPC473004
Remote Similarity	0.64	NPC159815
Remote Similarity	0.64	NPC10732
Remote Similarity	0.6398	NPC83511
Remote Similarity	0.6398	NPC33902
Remote Similarity	0.6398	NPC276674
Remote Similarity	0.6393	NPC316164
Remote Similarity	0.6391	NPC329830
Remote Similarity	0.6385	NPC469437
Remote Similarity	0.6381	NPC179704
Remote Similarity	0.638	NPC268077
Remote Similarity	0.6376	NPC288110
Remote Similarity	0.6376	NPC5374
Remote Similarity	0.6376	NPC212163
Remote Similarity	0.6368	NPC90185
Remote Similarity	0.6364	NPC251071
Remote Similarity	0.6359	NPC470021
Remote Similarity	0.6359	NPC24228
Remote Similarity	0.6356	NPC218303
Remote Similarity	0.6352	NPC470018
Remote Similarity	0.6351	NPC49184
Remote Similarity	0.6351	NPC249405
Remote Similarity	0.635	NPC126519
Remote Similarity	0.635	NPC203784
Remote Similarity	0.635	NPC170503
Remote Similarity	0.6349	NPC113455
Remote Similarity	0.6343	NPC469816
Remote Similarity	0.6343	NPC469815
Remote Similarity	0.6339	NPC475133
Remote Similarity	0.6338	NPC320088
Remote Similarity	0.6337	NPC204867
Remote Similarity	0.6333	NPC470317
Remote Similarity	0.6333	NPC304837
Remote Similarity	0.6333	NPC476258
Remote Similarity	0.633	NPC71124
Remote Similarity	0.6326	NPC114039
Remote Similarity	0.6326	NPC206109
Remote Similarity	0.6323	NPC314596
Remote Similarity	0.6322	NPC142385
Remote Similarity	0.6318	NPC6786
Remote Similarity	0.6318	NPC295676
Remote Similarity	0.6316	NPC70092
Remote Similarity	0.6316	NPC38964
Remote Similarity	0.6313	NPC81733
Remote Similarity	0.6313	NPC326316
Remote Similarity	0.6313	NPC108847
Remote Similarity	0.6311	NPC470020
Remote Similarity	0.6308	NPC312531
Remote Similarity	0.6308	NPC313293
Remote Similarity	0.6305	NPC299582
Remote Similarity	0.6302	NPC470925
Remote Similarity	0.6298	NPC127082
Remote Similarity	0.6296	NPC1249
Remote Similarity	0.6291	NPC214629
Remote Similarity	0.629	NPC57552
Remote Similarity	0.6287	NPC7393
Remote Similarity	0.6286	NPC121400
Remote Similarity	0.6283	NPC220241
Remote Similarity	0.6283	NPC295479
Remote Similarity	0.6281	NPC72905
Remote Similarity	0.6279	NPC22476
Remote Similarity	0.6278	NPC314946
Remote Similarity	0.6278	NPC477161
Remote Similarity	0.6277	NPC10653
Remote Similarity	0.6277	NPC318525
Remote Similarity	0.6276	NPC144863
Remote Similarity	0.6275	NPC476569
Remote Similarity	0.6275	NPC475393
Remote Similarity	0.6269	NPC29647
Remote Similarity	0.6267	NPC243626
Remote Similarity	0.6266	NPC322482
Remote Similarity	0.6263	NPC474107
Remote Similarity	0.6261	NPC82056
Remote Similarity	0.6256	NPC99723
Remote Similarity	0.6256	NPC316412
Remote Similarity	0.6256	NPC315351
Remote Similarity	0.6256	NPC53016
Remote Similarity	0.6255	NPC74575
Remote Similarity	0.625	NPC226708
Remote Similarity	0.625	NPC67978
Remote Similarity	0.625	NPC198503
Remote Similarity	0.625	NPC471743
Remote Similarity	0.625	NPC303581
Remote Similarity	0.625	NPC212123
Remote Similarity	0.6245	NPC234772
Remote Similarity	0.6244	NPC470019
Remote Similarity	0.6239	NPC125924
Remote Similarity	0.6238	NPC79328
Remote Similarity	0.6238	NPC476572
Remote Similarity	0.6238	NPC85613
Remote Similarity	0.6238	NPC287588
Remote Similarity	0.6235	NPC137353
Remote Similarity	0.6233	NPC156728
Remote Similarity	0.6233	NPC475147
Remote Similarity	0.6233	NPC244606
Remote Similarity	0.6233	NPC133156
Remote Similarity	0.6233	NPC38961
Remote Similarity	0.6232	NPC307640
Remote Similarity	0.6228	NPC268223
Remote Similarity	0.6226	NPC115906
Remote Similarity	0.6224	NPC151171
Remote Similarity	0.6221	NPC254957
Remote Similarity	0.6221	NPC471825
Remote Similarity	0.6221	NPC302001
Remote Similarity	0.622	NPC270515
Remote Similarity	0.6219	NPC325871

Drug Structure

NPD6250 OpenBabel08211709092D 34 38 0 0 1 0 0 0 0 0999 V2000 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 4.0000 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 7.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 5.5000 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 6.9282 4.0000 0.0000 C 0 0 2 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 3.4641 1.0000 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 4.3301 2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.2583 7.5000 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 6.0622 3.5000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4641 0.0000 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 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 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 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 3 2 0 0 0 0 2 17 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 5 7 2 0 0 0 0 5 20 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 28 1 0 0 0 0 11 28 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 14 20 2 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 3 0 0 0 0 18 19 2 0 0 0 0 20 27 1 0 0 0 0 21 6 1 1 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 29 2 0 0 0 0 24 32 1 0 0 0 0 25 32 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 30 33 2 0 0 0 0 31 33 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009724
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	465.17
ALogP	-2.2207
MLogP	3.33
XLogP	3.453
HDA	6
HBD	1
Rotatable Bonds	4
TPSA	107.88
RO5 Violation	0