NPASS drugs

Drug Information

Drug ID:	NPD7475
Drug Name:
Molecular Formula:	C30H37N3O7S
Canonical SMILES:	COc1c(N=C(C(=O)c2ccc(c3c2cccc3)OCCN2CCOCC2)O)cc(cc1NS(=O)(=O)C)C(C)(C)C
Standard InCHI:	InChI=1S/C30H37N3O7S/c1-30(2,3)20-18-24(28(38-4)25(19-20)32-41(5,36)37)31-29(35)27(34)23-10-11-26(22-9-7-6-8-21(22)23)40-17-14-33-12-15-39-16-13-33/h6-11,18-19,32H,12-17H2,1-5H3,(H,31,35)
Standard InCHIKey:	UUROSJLZNDSXRF-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7475

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	236
0.1-0.2	1356
0.2-0.3	4440
0.3-0.4	8168
0.4-0.5	4932
0.5-0.6	10708
0.6-0.7	1048
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	0.7064	NPC473422
Intermediate Similarity	0.7009	NPC470023
Remote Similarity	0.6986	NPC313886
Remote Similarity	0.6977	NPC470021
Remote Similarity	0.693	NPC108847
Remote Similarity	0.6927	NPC471489
Remote Similarity	0.6917	NPC208522
Remote Similarity	0.6898	NPC163867
Remote Similarity	0.6889	NPC30749
Remote Similarity	0.6866	NPC17677
Remote Similarity	0.6858	NPC298449
Remote Similarity	0.6853	NPC470018
Remote Similarity	0.6851	NPC49547
Remote Similarity	0.6847	NPC308943
Remote Similarity	0.6847	NPC222561
Remote Similarity	0.6844	NPC137353
Remote Similarity	0.6824	NPC74575
Remote Similarity	0.6809	NPC227033
Remote Similarity	0.6805	NPC142385
Remote Similarity	0.6779	NPC315631
Remote Similarity	0.6773	NPC132385
Remote Similarity	0.677	NPC305542
Remote Similarity	0.6763	NPC72905
Remote Similarity	0.6762	NPC472163
Remote Similarity	0.6762	NPC270515
Remote Similarity	0.6761	NPC472533
Remote Similarity	0.6751	NPC329631
Remote Similarity	0.6744	NPC70340
Remote Similarity	0.6722	NPC475844
Remote Similarity	0.6698	NPC469829
Remote Similarity	0.6696	NPC212123
Remote Similarity	0.6695	NPC154922
Remote Similarity	0.6681	NPC25961
Remote Similarity	0.668	NPC41501
Remote Similarity	0.6667	NPC314948
Remote Similarity	0.6667	NPC317567
Remote Similarity	0.6667	NPC100573
Remote Similarity	0.6667	NPC207873
Remote Similarity	0.6667	NPC474815
Remote Similarity	0.6667	NPC474688
Remote Similarity	0.6667	NPC132751
Remote Similarity	0.6652	NPC471532
Remote Similarity	0.6652	NPC246140
Remote Similarity	0.6652	NPC251071
Remote Similarity	0.6652	NPC218303
Remote Similarity	0.6652	NPC268170
Remote Similarity	0.6652	NPC195787
Remote Similarity	0.6638	NPC176113
Remote Similarity	0.6638	NPC55470
Remote Similarity	0.6637	NPC473460
Remote Similarity	0.6636	NPC193906
Remote Similarity	0.6636	NPC23080
Remote Similarity	0.6636	NPC472358
Remote Similarity	0.6636	NPC288854
Remote Similarity	0.6626	NPC469451
Remote Similarity	0.6622	NPC478075
Remote Similarity	0.6622	NPC214368
Remote Similarity	0.6612	NPC469450
Remote Similarity	0.6608	NPC470020
Remote Similarity	0.6606	NPC317727
Remote Similarity	0.6602	NPC314861
Remote Similarity	0.6591	NPC478049
Remote Similarity	0.6591	NPC66909
Remote Similarity	0.6583	NPC470019
Remote Similarity	0.6581	NPC216612
Remote Similarity	0.658	NPC471316
Remote Similarity	0.6571	NPC8467
Remote Similarity	0.6571	NPC329932
Remote Similarity	0.6569	NPC478161
Remote Similarity	0.6569	NPC478159
Remote Similarity	0.6568	NPC285254
Remote Similarity	0.6567	NPC225279
Remote Similarity	0.6558	NPC149571
Remote Similarity	0.6557	NPC469452
Remote Similarity	0.6557	NPC113455
Remote Similarity	0.6556	NPC470017
Remote Similarity	0.6549	NPC198160
Remote Similarity	0.6542	NPC298339
Remote Similarity	0.654	NPC13249
Remote Similarity	0.6537	NPC38964
Remote Similarity	0.6535	NPC474366
Remote Similarity	0.6533	NPC133156
Remote Similarity	0.6532	NPC5374
Remote Similarity	0.653	NPC78284
Remote Similarity	0.6529	NPC470022
Remote Similarity	0.652	NPC330683
Remote Similarity	0.652	NPC329567
Remote Similarity	0.652	NPC90185
Remote Similarity	0.6518	NPC15987
Remote Similarity	0.6516	NPC279665
Remote Similarity	0.6515	NPC160113
Remote Similarity	0.6515	NPC476220
Remote Similarity	0.6513	NPC274640
Remote Similarity	0.6511	NPC210434
Remote Similarity	0.6502	NPC301501
Remote Similarity	0.6502	NPC151171
Remote Similarity	0.6498	NPC477998
Remote Similarity	0.6495	NPC469831
Remote Similarity	0.6493	NPC227683
Remote Similarity	0.6493	NPC473432
Remote Similarity	0.649	NPC469722
Remote Similarity	0.6489	NPC207971
Remote Similarity	0.6488	NPC231862
Remote Similarity	0.6486	NPC234933
Remote Similarity	0.6485	NPC223242
Remote Similarity	0.6485	NPC24019
Remote Similarity	0.6481	NPC33902
Remote Similarity	0.6481	NPC276674
Remote Similarity	0.6481	NPC82056
Remote Similarity	0.6478	NPC116178
Remote Similarity	0.6478	NPC120239
Remote Similarity	0.6476	NPC73280
Remote Similarity	0.6473	NPC201055
Remote Similarity	0.6473	NPC151470
Remote Similarity	0.6473	NPC64576
Remote Similarity	0.6473	NPC254045
Remote Similarity	0.6471	NPC27615
Remote Similarity	0.6471	NPC471513
Remote Similarity	0.6468	NPC478163
Remote Similarity	0.6468	NPC469437
Remote Similarity	0.6466	NPC471531
Remote Similarity	0.6462	NPC186647
Remote Similarity	0.6462	NPC285941
Remote Similarity	0.6461	NPC131977
Remote Similarity	0.646	NPC268077
Remote Similarity	0.6458	NPC474701
Remote Similarity	0.6457	NPC241263
Remote Similarity	0.6456	NPC288353
Remote Similarity	0.6453	NPC288110
Remote Similarity	0.6453	NPC58661
Remote Similarity	0.6452	NPC214629
Remote Similarity	0.645	NPC217903
Remote Similarity	0.645	NPC321166
Remote Similarity	0.6449	NPC270301
Remote Similarity	0.6449	NPC327005
Remote Similarity	0.6444	NPC97086
Remote Similarity	0.6444	NPC288759
Remote Similarity	0.6444	NPC67346
Remote Similarity	0.6441	NPC144452
Remote Similarity	0.6438	NPC313327
Remote Similarity	0.6436	NPC472841
Remote Similarity	0.6436	NPC472839
Remote Similarity	0.6434	NPC329480
Remote Similarity	0.6432	NPC473186
Remote Similarity	0.6432	NPC139373
Remote Similarity	0.6426	NPC469439
Remote Similarity	0.6422	NPC329790
Remote Similarity	0.6422	NPC320088
Remote Similarity	0.6418	NPC161544
Remote Similarity	0.6416	NPC255861
Remote Similarity	0.6416	NPC93574
Remote Similarity	0.6414	NPC322482
Remote Similarity	0.6413	NPC83019
Remote Similarity	0.6413	NPC71124
Remote Similarity	0.6411	NPC3375
Remote Similarity	0.6411	NPC255607
Remote Similarity	0.641	NPC471670
Remote Similarity	0.641	NPC134702
Remote Similarity	0.6409	NPC196231
Remote Similarity	0.6408	NPC304837
Remote Similarity	0.6408	NPC476258
Remote Similarity	0.6404	NPC257266
Remote Similarity	0.6404	NPC157958
Remote Similarity	0.6403	NPC472589
Remote Similarity	0.6402	NPC473458
Remote Similarity	0.64	NPC316164
Remote Similarity	0.64	NPC290404
Remote Similarity	0.6398	NPC7560
Remote Similarity	0.6394	NPC153631
Remote Similarity	0.6394	NPC204179
Remote Similarity	0.6393	NPC283207
Remote Similarity	0.6393	NPC472061
Remote Similarity	0.6389	NPC472588
Remote Similarity	0.6389	NPC115906
Remote Similarity	0.6388	NPC301292
Remote Similarity	0.6388	NPC313112
Remote Similarity	0.6387	NPC115588
Remote Similarity	0.6383	NPC222046
Remote Similarity	0.6382	NPC80928
Remote Similarity	0.6379	NPC236668
Remote Similarity	0.6379	NPC39370
Remote Similarity	0.6377	NPC276231
Remote Similarity	0.6377	NPC57105
Remote Similarity	0.6376	NPC257728
Remote Similarity	0.6376	NPC469830
Remote Similarity	0.6375	NPC67401
Remote Similarity	0.6373	NPC114808
Remote Similarity	0.6372	NPC309692
Remote Similarity	0.6372	NPC190461
Remote Similarity	0.6372	NPC43069
Remote Similarity	0.6372	NPC244191
Remote Similarity	0.6372	NPC140577
Remote Similarity	0.6372	NPC232533
Remote Similarity	0.6372	NPC243483
Remote Similarity	0.6368	NPC204580
Remote Similarity	0.6364	NPC28510
Remote Similarity	0.6364	NPC127362
Remote Similarity	0.636	NPC126211
Remote Similarity	0.636	NPC314946
Remote Similarity	0.636	NPC323858

Drug Structure

NPD7475 OpenBabel08211712022D 43 46 0 0 0 0 0 0 0 0999 V2000 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 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 -4.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -5.5000 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 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 -4.0000 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 -2.5981 -2.5000 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 -1.7321 -3.0000 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 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -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 -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 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 -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 -1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 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 -10.3923 -4.0000 0.0000 N 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 -5.1962 -1.0000 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 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -4.5000 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 -6.0622 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 38 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 21 2 0 0 0 0 9 22 2 0 0 0 0 10 11 1 0 0 0 0 10 23 2 0 0 0 0 11 26 2 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 15 39 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 24 31 1 0 0 0 0 25 28 1 0 0 0 0 25 32 1 0 0 0 0 26 40 1 0 0 0 0 27 29 1 0 0 0 0 27 34 2 0 0 0 0 28 38 1 0 0 0 0 29 31 2 3 0 0 0 29 35 1 0 0 0 0 32 41 1 0 0 0 0 32 42 1 0 0 0 0 35 43 1 0 0 0 0 36 41 2 0 0 0 0 37 41 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006538
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56843466
ChEBI
CAS Number

Drug Properties

Molecular Weight	583.24
ALogP	0.0994
MLogP	3.55
XLogP	5.586
HDA	8
HBD	2
Rotatable Bonds	17
TPSA	135.14
RO5 Violation	2