NPASS drugs

Drug Information

Drug ID:	NPD6478
Drug Name:
Molecular Formula:	C26H24N2O5S
Canonical SMILES:	O=C1C(=O)N(c2c1cc(cc2)S(=O)(=O)N1CCC[C@H]1COc1ccccc1)Cc1ccccc1
Standard InCHI:	InChI=1S/C26H24N2O5S/c29-25-23-16-22(13-14-24(23)27(26(25)30)17-19-8-3-1-4-9-19)34(31,32)28-15-7-10-20(28)18-33-21-11-5-2-6-12-21/h1-6,8-9,11-14,16,20H,7,10,15,17-18H2/t20-/m0/s1
Standard InCHIKey:	PKOUAUWPBMZQCH-FQEVSTJZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6478

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	316
0.1-0.2	2283
0.2-0.3	9458
0.3-0.4	2997
0.4-0.5	12100
0.5-0.6	3410
0.6-0.7	319
0.7-0.8	7
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	0.712	NPC93653
Intermediate Similarity	0.71	NPC314659
Intermediate Similarity	0.7098	NPC299582
Intermediate Similarity	0.7067	NPC100863
Intermediate Similarity	0.7059	NPC45389
Intermediate Similarity	0.705	NPC197335
Intermediate Similarity	0.7005	NPC198401
Remote Similarity	0.6986	NPC112937
Remote Similarity	0.6981	NPC41216
Remote Similarity	0.6963	NPC478075
Remote Similarity	0.6954	NPC471648
Remote Similarity	0.692	NPC122886
Remote Similarity	0.6915	NPC85613
Remote Similarity	0.6915	NPC5167
Remote Similarity	0.6912	NPC87391
Remote Similarity	0.6881	NPC270301
Remote Similarity	0.6866	NPC475094
Remote Similarity	0.6804	NPC301163
Remote Similarity	0.6757	NPC313327
Remote Similarity	0.6746	NPC473004
Remote Similarity	0.6744	NPC207971
Remote Similarity	0.6714	NPC5374
Remote Similarity	0.6713	NPC268077
Remote Similarity	0.6702	NPC144691
Remote Similarity	0.6682	NPC243626
Remote Similarity	0.6667	NPC266425
Remote Similarity	0.6667	NPC283810
Remote Similarity	0.6667	NPC73280
Remote Similarity	0.665	NPC257763
Remote Similarity	0.6634	NPC470548
Remote Similarity	0.6633	NPC471652
Remote Similarity	0.6621	NPC285192
Remote Similarity	0.6619	NPC1820
Remote Similarity	0.6605	NPC138830
Remote Similarity	0.6605	NPC67904
Remote Similarity	0.66	NPC471651
Remote Similarity	0.6595	NPC196718
Remote Similarity	0.6589	NPC234933
Remote Similarity	0.6589	NPC71124
Remote Similarity	0.6578	NPC77777
Remote Similarity	0.6575	NPC308943
Remote Similarity	0.6575	NPC198160
Remote Similarity	0.6564	NPC99724
Remote Similarity	0.6559	NPC307682
Remote Similarity	0.6553	NPC288305
Remote Similarity	0.6547	NPC473006
Remote Similarity	0.6544	NPC473005
Remote Similarity	0.654	NPC22476
Remote Similarity	0.6538	NPC322621
Remote Similarity	0.6538	NPC473007
Remote Similarity	0.6535	NPC148124
Remote Similarity	0.6533	NPC244425
Remote Similarity	0.6533	NPC15384
Remote Similarity	0.6533	NPC471197
Remote Similarity	0.6526	NPC230313
Remote Similarity	0.6524	NPC102593
Remote Similarity	0.652	NPC323969
Remote Similarity	0.6518	NPC55470
Remote Similarity	0.6504	NPC471198
Remote Similarity	0.6502	NPC116178
Remote Similarity	0.6496	NPC329631
Remote Similarity	0.6493	NPC473008
Remote Similarity	0.6479	NPC471825
Remote Similarity	0.6479	NPC254957
Remote Similarity	0.6476	NPC475609
Remote Similarity	0.6474	NPC308197
Remote Similarity	0.6473	NPC217903
Remote Similarity	0.6473	NPC321166
Remote Similarity	0.6471	NPC207873
Remote Similarity	0.6471	NPC100573
Remote Similarity	0.6466	NPC194740
Remote Similarity	0.6455	NPC477161
Remote Similarity	0.645	NPC26928
Remote Similarity	0.6438	NPC473460
Remote Similarity	0.6432	NPC204970
Remote Similarity	0.6429	NPC470481
Remote Similarity	0.6429	NPC470482
Remote Similarity	0.6425	NPC16249
Remote Similarity	0.6422	NPC248903
Remote Similarity	0.6419	NPC470787
Remote Similarity	0.6419	NPC472539
Remote Similarity	0.6419	NPC472540
Remote Similarity	0.6415	NPC174629
Remote Similarity	0.6415	NPC473569
Remote Similarity	0.6407	NPC115588
Remote Similarity	0.6398	NPC160113
Remote Similarity	0.6398	NPC476220
Remote Similarity	0.6396	NPC330683
Remote Similarity	0.6396	NPC329567
Remote Similarity	0.6393	NPC15987
Remote Similarity	0.6392	NPC242000
Remote Similarity	0.6389	NPC472541
Remote Similarity	0.6389	NPC472542
Remote Similarity	0.638	NPC246140
Remote Similarity	0.638	NPC195787
Remote Similarity	0.6371	NPC154922
Remote Similarity	0.6368	NPC475133
Remote Similarity	0.6364	NPC471649
Remote Similarity	0.636	NPC248601
Remote Similarity	0.6356	NPC10732
Remote Similarity	0.6355	NPC206109
Remote Similarity	0.6355	NPC114039
Remote Similarity	0.6351	NPC150308
Remote Similarity	0.6351	NPC262725
Remote Similarity	0.6341	NPC177261
Remote Similarity	0.6335	NPC473422
Remote Similarity	0.6335	NPC87714
Remote Similarity	0.633	NPC241263
Remote Similarity	0.6327	NPC30749
Remote Similarity	0.6321	NPC21425
Remote Similarity	0.6316	NPC28368
Remote Similarity	0.6313	NPC206372
Remote Similarity	0.6313	NPC203424
Remote Similarity	0.6305	NPC279527
Remote Similarity	0.6305	NPC214960
Remote Similarity	0.6304	NPC209389
Remote Similarity	0.6298	NPC321211
Remote Similarity	0.6298	NPC474041
Remote Similarity	0.6295	NPC477160
Remote Similarity	0.6295	NPC471561
Remote Similarity	0.6292	NPC304837
Remote Similarity	0.6292	NPC476258
Remote Similarity	0.629	NPC295548
Remote Similarity	0.6289	NPC9373
Remote Similarity	0.6287	NPC204867
Remote Similarity	0.6283	NPC159815
Remote Similarity	0.6283	NPC127996
Remote Similarity	0.6282	NPC257851
Remote Similarity	0.6278	NPC222561
Remote Similarity	0.6277	NPC329830
Remote Similarity	0.6276	NPC214239
Remote Similarity	0.6275	NPC469505
Remote Similarity	0.6274	NPC149571
Remote Similarity	0.6272	NPC234772
Remote Similarity	0.6268	NPC475685
Remote Similarity	0.6268	NPC166169
Remote Similarity	0.6262	NPC474059
Remote Similarity	0.6261	NPC475147
Remote Similarity	0.6261	NPC288110
Remote Similarity	0.6256	NPC254700
Remote Similarity	0.625	NPC90185
Remote Similarity	0.625	NPC113946
Remote Similarity	0.6245	NPC139373
Remote Similarity	0.6245	NPC126556
Remote Similarity	0.6245	NPC473186
Remote Similarity	0.6244	NPC472118
Remote Similarity	0.6244	NPC311357
Remote Similarity	0.624	NPC113455
Remote Similarity	0.6238	NPC199737
Remote Similarity	0.6238	NPC472163
Remote Similarity	0.6234	NPC476069
Remote Similarity	0.6233	NPC225400
Remote Similarity	0.6229	NPC223242
Remote Similarity	0.6227	NPC127178
Remote Similarity	0.622	NPC475761
Remote Similarity	0.6217	NPC195120
Remote Similarity	0.6217	NPC87560
Remote Similarity	0.6214	NPC355
Remote Similarity	0.6213	NPC157931
Remote Similarity	0.6211	NPC305542
Remote Similarity	0.621	NPC218733
Remote Similarity	0.621	NPC138615
Remote Similarity	0.621	NPC132874
Remote Similarity	0.621	NPC265642
Remote Similarity	0.6205	NPC472538
Remote Similarity	0.6205	NPC212123
Remote Similarity	0.6205	NPC470786
Remote Similarity	0.6205	NPC471155
Remote Similarity	0.6205	NPC189908
Remote Similarity	0.6202	NPC475607
Remote Similarity	0.6202	NPC473432
Remote Similarity	0.6192	NPC39370
Remote Similarity	0.619	NPC222046
Remote Similarity	0.619	NPC219397
Remote Similarity	0.6188	NPC14339
Remote Similarity	0.6186	NPC471762
Remote Similarity	0.6186	NPC66777
Remote Similarity	0.6186	NPC5630
Remote Similarity	0.6184	NPC268223
Remote Similarity	0.6184	NPC307640
Remote Similarity	0.6183	NPC101350
Remote Similarity	0.6183	NPC151171
Remote Similarity	0.6181	NPC295021
Remote Similarity	0.6179	NPC302235
Remote Similarity	0.6178	NPC270241
Remote Similarity	0.6175	NPC470485
Remote Similarity	0.6174	NPC305984
Remote Similarity	0.6174	NPC195636
Remote Similarity	0.6172	NPC474081
Remote Similarity	0.617	NPC476436
Remote Similarity	0.6167	NPC471532
Remote Similarity	0.6167	NPC146418
Remote Similarity	0.6163	NPC120239
Remote Similarity	0.6161	NPC116096
Remote Similarity	0.6158	NPC191863
Remote Similarity	0.6158	NPC289776
Remote Similarity	0.6158	NPC133470
Remote Similarity	0.6157	NPC316297
Remote Similarity	0.6157	NPC314817
Remote Similarity	0.6157	NPC203628

Drug Structure

NPD6478 OpenBabel08211710072D 34 38 0 0 1 0 0 0 0 0999 V2000 -7.5745 0.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 -0.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8313 1.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3666 -0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0780 -1.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6132 0.3517 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 -5.8803 0.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4155 -0.8213 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 3.1270 -0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6622 0.6607 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 -0.8090 1.5878 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 -4.7213 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6723 -0.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.5878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9190 -0.0084 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 -2.5000 0.8660 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 -3.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9781 0.2079 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 -2.9612 2.5873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9487 1.7024 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 1.9680 0.3006 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 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 24 1 0 0 0 0 15 28 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 33 1 0 0 0 0 20 18 1 1 0 0 0 20 28 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 29 2 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 28 34 1 0 0 0 0 31 34 2 0 0 0 0 32 34 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB018017
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9847835
ChEBI
CAS Number

Drug Properties

Molecular Weight	476.14
ALogP	-2.5808
MLogP	3.44
XLogP	5.672
HDA	6
HBD	0
Rotatable Bonds	7
TPSA	92.37
RO5 Violation	1