NPASS drugs

Drug Information

Drug ID:	NPD5750
Drug Name:
Molecular Formula:	C23H33N7O5S
Canonical SMILES:	COC[C@H](Oc1ncc(cc1c1nc(=O)c2c([nH]1)c(CC)n(n2)C)S(=O)(=O)N1CCN(CC1)CC)C
Standard InCHI:	InChI=1S/C23H33N7O5S/c1-6-18-19-20(27-28(18)4)22(31)26-21(25-19)17-12-16(13-24-23(17)35-15(3)14-34-5)36(32,33)30-10-8-29(7-2)9-11-30/h12-13,15H,6-11,14H2,1-5H3,(H,25,26,31)/t15-/m1/s1
Standard InCHIKey:	WKISNFXGTYNPOO-OAHLLOKOSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5750

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	468
0.1-0.2	5251
0.2-0.3	8375
0.3-0.4	12234
0.4-0.5	2718
0.5-0.6	1721
0.6-0.7	123
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	0.6587	NPC66777
Remote Similarity	0.6587	NPC471762
Remote Similarity	0.656	NPC122436
Remote Similarity	0.6548	NPC157931
Remote Similarity	0.6512	NPC101350
Remote Similarity	0.6482	NPC257851
Remote Similarity	0.6473	NPC235685
Remote Similarity	0.6466	NPC168209
Remote Similarity	0.6412	NPC75179
Remote Similarity	0.6406	NPC260434
Remote Similarity	0.6389	NPC175150
Remote Similarity	0.6389	NPC243633
Remote Similarity	0.6375	NPC323969
Remote Similarity	0.6371	NPC477549
Remote Similarity	0.6367	NPC472070
Remote Similarity	0.6357	NPC53534
Remote Similarity	0.6337	NPC152620
Remote Similarity	0.6336	NPC148889
Remote Similarity	0.6322	NPC472063
Remote Similarity	0.6322	NPC143977
Remote Similarity	0.6322	NPC472062
Remote Similarity	0.6322	NPC472069
Remote Similarity	0.6318	NPC196718
Remote Similarity	0.6307	NPC121327
Remote Similarity	0.6301	NPC174672
Remote Similarity	0.6301	NPC174758
Remote Similarity	0.6277	NPC61011
Remote Similarity	0.6277	NPC73994
Remote Similarity	0.6275	NPC123839
Remote Similarity	0.6274	NPC99891
Remote Similarity	0.6273	NPC258048
Remote Similarity	0.6271	NPC134079
Remote Similarity	0.6266	NPC46895
Remote Similarity	0.6266	NPC284338
Remote Similarity	0.626	NPC82548
Remote Similarity	0.626	NPC287208
Remote Similarity	0.6259	NPC303374
Remote Similarity	0.6255	NPC63971
Remote Similarity	0.6255	NPC91868
Remote Similarity	0.6255	NPC102593
Remote Similarity	0.625	NPC106824
Remote Similarity	0.6245	NPC472064
Remote Similarity	0.6235	NPC322482
Remote Similarity	0.6231	NPC141053
Remote Similarity	0.6221	NPC472061
Remote Similarity	0.6217	NPC161801
Remote Similarity	0.6204	NPC472259
Remote Similarity	0.6199	NPC472435
Remote Similarity	0.6197	NPC314222
Remote Similarity	0.6197	NPC196449
Remote Similarity	0.6194	NPC266249
Remote Similarity	0.619	NPC83774
Remote Similarity	0.619	NPC472436
Remote Similarity	0.6187	NPC478013
Remote Similarity	0.6184	NPC472789
Remote Similarity	0.6171	NPC26543
Remote Similarity	0.6169	NPC329631
Remote Similarity	0.6167	NPC93390
Remote Similarity	0.6167	NPC135950
Remote Similarity	0.6151	NPC274982
Remote Similarity	0.6142	NPC472434
Remote Similarity	0.6136	NPC178664
Remote Similarity	0.6133	NPC216612
Remote Similarity	0.6132	NPC103361
Remote Similarity	0.6132	NPC81535
Remote Similarity	0.6125	NPC198673
Remote Similarity	0.6116	NPC78767
Remote Similarity	0.6116	NPC473814
Remote Similarity	0.6115	NPC115595
Remote Similarity	0.6113	NPC472065
Remote Similarity	0.6111	NPC315411
Remote Similarity	0.6111	NPC50562
Remote Similarity	0.6111	NPC477979
Remote Similarity	0.6111	NPC50511
Remote Similarity	0.6107	NPC180504
Remote Similarity	0.6105	NPC316224
Remote Similarity	0.61	NPC478078
Remote Similarity	0.6096	NPC318299
Remote Similarity	0.6096	NPC264176
Remote Similarity	0.6092	NPC160666
Remote Similarity	0.6091	NPC168911
Remote Similarity	0.6087	NPC67658
Remote Similarity	0.6087	NPC249614
Remote Similarity	0.6082	NPC328559
Remote Similarity	0.6079	NPC314056
Remote Similarity	0.6076	NPC118084
Remote Similarity	0.6073	NPC289086
Remote Similarity	0.6073	NPC327592
Remote Similarity	0.6071	NPC317752
Remote Similarity	0.6071	NPC236668
Remote Similarity	0.607	NPC220851
Remote Similarity	0.6069	NPC315061
Remote Similarity	0.6066	NPC474767
Remote Similarity	0.6065	NPC328928
Remote Similarity	0.6063	NPC27041
Remote Similarity	0.6055	NPC128115
Remote Similarity	0.6055	NPC472099
Remote Similarity	0.605	NPC74382
Remote Similarity	0.605	NPC206251
Remote Similarity	0.6048	NPC317373
Remote Similarity	0.6047	NPC146976
Remote Similarity	0.6044	NPC314882
Remote Similarity	0.6042	NPC478012
Remote Similarity	0.6042	NPC478011
Remote Similarity	0.6041	NPC121772
Remote Similarity	0.6032	NPC118940
Remote Similarity	0.6031	NPC60621
Remote Similarity	0.6025	NPC239954
Remote Similarity	0.6024	NPC152768
Remote Similarity	0.6024	NPC148183
Remote Similarity	0.6023	NPC182222
Remote Similarity	0.6022	NPC475301
Remote Similarity	0.6022	NPC326930
Remote Similarity	0.6021	NPC314176
Remote Similarity	0.6016	NPC167860
Remote Similarity	0.6016	NPC32451
Remote Similarity	0.6016	NPC123976
Remote Similarity	0.6015	NPC194740
Remote Similarity	0.6014	NPC478006
Remote Similarity	0.6008	NPC194967
Remote Similarity	0.6	NPC315467
Remote Similarity	0.6	NPC123395
Remote Similarity	0.6	NPC305984
Remote Similarity	0.5992	NPC295898
Remote Similarity	0.5992	NPC473821
Remote Similarity	0.5992	NPC242923
Remote Similarity	0.5984	NPC74153
Remote Similarity	0.5979	NPC478009
Remote Similarity	0.5979	NPC478010
Remote Similarity	0.5977	NPC186351
Remote Similarity	0.5977	NPC314270
Remote Similarity	0.5977	NPC187145
Remote Similarity	0.5974	NPC476518
Remote Similarity	0.5968	NPC26679
Remote Similarity	0.5968	NPC153980
Remote Similarity	0.5968	NPC6865
Remote Similarity	0.5968	NPC472098
Remote Similarity	0.5967	NPC198401
Remote Similarity	0.5964	NPC85879
Remote Similarity	0.5964	NPC53255
Remote Similarity	0.5962	NPC21638
Remote Similarity	0.5962	NPC170751
Remote Similarity	0.5961	NPC471192
Remote Similarity	0.596	NPC243850
Remote Similarity	0.596	NPC156044
Remote Similarity	0.5959	NPC324245
Remote Similarity	0.5959	NPC320748
Remote Similarity	0.5958	NPC224327
Remote Similarity	0.5954	NPC314954
Remote Similarity	0.5953	NPC308906
Remote Similarity	0.5953	NPC288987
Remote Similarity	0.5951	NPC232727
Remote Similarity	0.5948	NPC121658
Remote Similarity	0.5948	NPC14651
Remote Similarity	0.5947	NPC49547
Remote Similarity	0.5945	NPC234078
Remote Similarity	0.5945	NPC221100
Remote Similarity	0.5945	NPC476287
Remote Similarity	0.5945	NPC165837
Remote Similarity	0.5944	NPC285558
Remote Similarity	0.5942	NPC13603
Remote Similarity	0.5939	NPC319232
Remote Similarity	0.5939	NPC24370
Remote Similarity	0.5938	NPC469727
Remote Similarity	0.5935	NPC473833
Remote Similarity	0.5929	NPC72956
Remote Similarity	0.5927	NPC244543
Remote Similarity	0.5927	NPC328318
Remote Similarity	0.5927	NPC328596
Remote Similarity	0.5926	NPC142385
Remote Similarity	0.5925	NPC172222
Remote Similarity	0.5925	NPC323752
Remote Similarity	0.5921	NPC63109
Remote Similarity	0.592	NPC238457
Remote Similarity	0.5918	NPC184680
Remote Similarity	0.5916	NPC107160
Remote Similarity	0.5916	NPC74575
Remote Similarity	0.5911	NPC19872
Remote Similarity	0.5911	NPC107287
Remote Similarity	0.5911	NPC79223
Remote Similarity	0.5911	NPC176538
Remote Similarity	0.5909	NPC138370
Remote Similarity	0.5907	NPC161887
Remote Similarity	0.5906	NPC471194
Remote Similarity	0.5906	NPC471193
Remote Similarity	0.5902	NPC327769
Remote Similarity	0.5899	NPC150447
Remote Similarity	0.5898	NPC62995
Remote Similarity	0.5898	NPC322064
Remote Similarity	0.5896	NPC470785
Remote Similarity	0.5894	NPC474916
Remote Similarity	0.5891	NPC313804
Remote Similarity	0.5891	NPC193267
Remote Similarity	0.5891	NPC250178
Remote Similarity	0.5891	NPC269270
Remote Similarity	0.5891	NPC213530
Remote Similarity	0.5891	NPC315804
Remote Similarity	0.5889	NPC470020
Remote Similarity	0.5889	NPC290689
Remote Similarity	0.5887	NPC207686

Drug Structure

NPD5750 OpenBabel08211708292D 37 40 0 0 1 0 0 0 0 0999 V2000 5.7023 -1.5320 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 -1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0029 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7242 -1.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 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 -2.5000 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 -1.5000 0.8660 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 -0.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 2 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 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -2.6910 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 3.4641 -4.0000 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 2.5981 -4.5000 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 -0.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -4.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 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 2.5981 -5.5000 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 -0.0000 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 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 2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 4 28 1 0 0 0 0 5 34 1 0 0 0 0 6 18 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 30 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 24 2 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 3 1 1 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 17 23 2 0 0 0 0 18 19 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 27 2 0 0 0 0 21 25 1 0 0 0 0 21 26 2 0 0 0 0 22 26 1 0 0 0 0 22 31 2 0 0 0 0 23 24 1 0 0 0 0 23 35 1 0 0 0 0 25 37 1 0 0 0 0 27 28 1 0 0 0 0 30 36 1 0 0 0 0 32 36 2 0 0 0 0 33 36 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC009615
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9849520
ChEBI
CAS Number

Drug Properties

Molecular Weight	519.23
ALogP	-2.0851
MLogP	2.56
XLogP	0.405
HDA	11
HBD	1
Rotatable Bonds	14
TPSA	139.63
RO5 Violation	1