NPASS drugs

Drug Information

Drug ID:	NPD6577
Drug Name:
Molecular Formula:	C26H29N5O3S
Canonical SMILES:	CCc1nc2c(n1c1ccc(cc1)CCN=C(NS(=O)(=O)c1ccc(cc1)C)O)cc(nc2C)C
Standard InCHI:	InChI=1S/C26H29N5O3S/c1-5-24-29-25-19(4)28-18(3)16-23(25)31(24)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32)
Standard InCHIKey:	HZVLFTCYCLXTGV-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6577

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	591
0.1-0.2	9976
0.2-0.3	14116
0.3-0.4	2966
0.4-0.5	1736
0.5-0.6	1294
0.6-0.7	206
0.7-0.8	5
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	0.7846	NPC469308
Intermediate Similarity	0.7622	NPC317054
Intermediate Similarity	0.7303	NPC114209
Intermediate Similarity	0.7198	NPC476219
Intermediate Similarity	0.7104	NPC476297
Remote Similarity	0.6872	NPC284635
Remote Similarity	0.6845	NPC316910
Remote Similarity	0.6828	NPC120070
Remote Similarity	0.6769	NPC315715
Remote Similarity	0.6753	NPC314557
Remote Similarity	0.6742	NPC216159
Remote Similarity	0.6737	NPC470203
Remote Similarity	0.672	NPC300238
Remote Similarity	0.6717	NPC477891
Remote Similarity	0.6703	NPC42483
Remote Similarity	0.67	NPC476341
Remote Similarity	0.6685	NPC115611
Remote Similarity	0.6684	NPC470204
Remote Similarity	0.6667	NPC208060
Remote Similarity	0.6651	NPC471603
Remote Similarity	0.6649	NPC225018
Remote Similarity	0.663	NPC204141
Remote Similarity	0.655	NPC144114
Remote Similarity	0.6543	NPC469975
Remote Similarity	0.6531	NPC476688
Remote Similarity	0.6531	NPC105758
Remote Similarity	0.6531	NPC476686
Remote Similarity	0.6528	NPC317105
Remote Similarity	0.652	NPC472289
Remote Similarity	0.6517	NPC471609
Remote Similarity	0.6513	NPC278874
Remote Similarity	0.651	NPC122141
Remote Similarity	0.6508	NPC325903
Remote Similarity	0.6505	NPC478186
Remote Similarity	0.6495	NPC195507
Remote Similarity	0.6495	NPC2165
Remote Similarity	0.6471	NPC470111
Remote Similarity	0.6467	NPC88121
Remote Similarity	0.6463	NPC158055
Remote Similarity	0.6458	NPC474791
Remote Similarity	0.6455	NPC173344
Remote Similarity	0.6455	NPC267811
Remote Similarity	0.6443	NPC478184
Remote Similarity	0.6443	NPC478182
Remote Similarity	0.6438	NPC39092
Remote Similarity	0.6425	NPC229173
Remote Similarity	0.6425	NPC149014
Remote Similarity	0.6409	NPC198988
Remote Similarity	0.6406	NPC469897
Remote Similarity	0.6404	NPC108011
Remote Similarity	0.6402	NPC40070
Remote Similarity	0.6396	NPC91895
Remote Similarity	0.6389	NPC116555
Remote Similarity	0.6383	NPC179787
Remote Similarity	0.6383	NPC201380
Remote Similarity	0.6368	NPC77022
Remote Similarity	0.6359	NPC104483
Remote Similarity	0.6359	NPC88097
Remote Similarity	0.6356	NPC130570
Remote Similarity	0.635	NPC280852
Remote Similarity	0.6349	NPC282531
Remote Similarity	0.6349	NPC321911
Remote Similarity	0.6344	NPC20144
Remote Similarity	0.6339	NPC216221
Remote Similarity	0.6339	NPC314102
Remote Similarity	0.6339	NPC251722
Remote Similarity	0.633	NPC63545
Remote Similarity	0.6324	NPC59084
Remote Similarity	0.6313	NPC66699
Remote Similarity	0.6308	NPC224632
Remote Similarity	0.6307	NPC122718
Remote Similarity	0.6305	NPC307191
Remote Similarity	0.63	NPC471579
Remote Similarity	0.6296	NPC469811
Remote Similarity	0.6296	NPC21605
Remote Similarity	0.629	NPC63157
Remote Similarity	0.629	NPC473868
Remote Similarity	0.6289	NPC474880
Remote Similarity	0.6289	NPC475990
Remote Similarity	0.6289	NPC221786
Remote Similarity	0.6289	NPC293487
Remote Similarity	0.6284	NPC325252
Remote Similarity	0.6277	NPC470440
Remote Similarity	0.6272	NPC107160
Remote Similarity	0.6262	NPC17273
Remote Similarity	0.6262	NPC135601
Remote Similarity	0.6262	NPC141612
Remote Similarity	0.625	NPC125746
Remote Similarity	0.625	NPC250178
Remote Similarity	0.6244	NPC21429
Remote Similarity	0.6243	NPC471322
Remote Similarity	0.6237	NPC2949
Remote Similarity	0.6237	NPC236711
Remote Similarity	0.6236	NPC476140
Remote Similarity	0.6231	NPC474897
Remote Similarity	0.623	NPC33421
Remote Similarity	0.6227	NPC124636
Remote Similarity	0.6218	NPC38736
Remote Similarity	0.6216	NPC476433
Remote Similarity	0.6216	NPC476528
Remote Similarity	0.6212	NPC49217
Remote Similarity	0.6212	NPC478183
Remote Similarity	0.6199	NPC193370
Remote Similarity	0.6198	NPC470233
Remote Similarity	0.6193	NPC175916
Remote Similarity	0.6193	NPC247987
Remote Similarity	0.6182	NPC147810
Remote Similarity	0.6178	NPC124005
Remote Similarity	0.6178	NPC288445
Remote Similarity	0.6178	NPC37548
Remote Similarity	0.6176	NPC16659
Remote Similarity	0.6173	NPC215584
Remote Similarity	0.6173	NPC44773
Remote Similarity	0.6171	NPC282247
Remote Similarity	0.617	NPC476408
Remote Similarity	0.6164	NPC71238
Remote Similarity	0.6157	NPC2497
Remote Similarity	0.6154	NPC179365
Remote Similarity	0.6154	NPC475450
Remote Similarity	0.615	NPC476521
Remote Similarity	0.615	NPC164664
Remote Similarity	0.615	NPC32534
Remote Similarity	0.6149	NPC162689
Remote Similarity	0.6149	NPC54102
Remote Similarity	0.6142	NPC478185
Remote Similarity	0.6141	NPC296437
Remote Similarity	0.6139	NPC329688
Remote Similarity	0.6139	NPC189812
Remote Similarity	0.6138	NPC242556
Remote Similarity	0.6131	NPC56233
Remote Similarity	0.613	NPC187145
Remote Similarity	0.6127	NPC265710
Remote Similarity	0.6122	NPC135141
Remote Similarity	0.6122	NPC477591
Remote Similarity	0.6122	NPC92796
Remote Similarity	0.6121	NPC160666
Remote Similarity	0.612	NPC473930
Remote Similarity	0.6119	NPC82331
Remote Similarity	0.6111	NPC271797
Remote Similarity	0.6111	NPC21174
Remote Similarity	0.6105	NPC143156
Remote Similarity	0.61	NPC317430
Remote Similarity	0.6099	NPC22079
Remote Similarity	0.6098	NPC24864
Remote Similarity	0.6096	NPC476522
Remote Similarity	0.6096	NPC476013
Remote Similarity	0.6096	NPC474986
Remote Similarity	0.6095	NPC231536
Remote Similarity	0.6095	NPC324091
Remote Similarity	0.6094	NPC187951
Remote Similarity	0.6094	NPC935
Remote Similarity	0.6094	NPC267078
Remote Similarity	0.6092	NPC81561
Remote Similarity	0.6091	NPC255229
Remote Similarity	0.6091	NPC81229
Remote Similarity	0.6089	NPC472123
Remote Similarity	0.6087	NPC103687
Remote Similarity	0.6087	NPC472294
Remote Similarity	0.6087	NPC132631
Remote Similarity	0.6082	NPC161108
Remote Similarity	0.6081	NPC54981
Remote Similarity	0.608	NPC215519
Remote Similarity	0.6078	NPC69843
Remote Similarity	0.6073	NPC129042
Remote Similarity	0.6068	NPC474357
Remote Similarity	0.6064	NPC238499
Remote Similarity	0.6062	NPC53947
Remote Similarity	0.6062	NPC148592
Remote Similarity	0.6061	NPC194881
Remote Similarity	0.6061	NPC253687
Remote Similarity	0.6061	NPC16667
Remote Similarity	0.6059	NPC469938
Remote Similarity	0.6058	NPC49051
Remote Similarity	0.6056	NPC250361
Remote Similarity	0.6056	NPC75999
Remote Similarity	0.6052	NPC470323
Remote Similarity	0.6052	NPC21461
Remote Similarity	0.6051	NPC470507
Remote Similarity	0.6049	NPC12649
Remote Similarity	0.6047	NPC265576
Remote Similarity	0.6045	NPC243850
Remote Similarity	0.6044	NPC473587
Remote Similarity	0.6042	NPC471957
Remote Similarity	0.6041	NPC6436
Remote Similarity	0.6041	NPC56765
Remote Similarity	0.6039	NPC472110
Remote Similarity	0.6039	NPC472109
Remote Similarity	0.6034	NPC148140
Remote Similarity	0.603	NPC271734
Remote Similarity	0.6029	NPC472122
Remote Similarity	0.6029	NPC474958
Remote Similarity	0.6029	NPC24594
Remote Similarity	0.6022	NPC470266
Remote Similarity	0.6022	NPC218268
Remote Similarity	0.6021	NPC86288
Remote Similarity	0.6021	NPC314372
Remote Similarity	0.602	NPC285469
Remote Similarity	0.602	NPC184476
Remote Similarity	0.6019	NPC88110
Remote Similarity	0.6011	NPC41174

Drug Structure

NPD6577 OpenBabel08211710072D 37 40 0 0 0 0 0 0 0 0999 V2000 -6.4026 2.8061 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 -3.4054 7.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7000 6.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4516 3.1151 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 -1.7321 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 -2.5981 4.5000 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 -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 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 -3.7655 6.2377 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 -4.0745 7.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7218 6.6535 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 -3.4641 4.0000 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 -4.4347 5.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 5.7024 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 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0527 7.3966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 4.8364 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 -4.3301 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 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 -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 2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 24 1 0 0 0 0 6 12 1 0 0 0 0 6 17 2 0 0 0 0 7 13 2 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 20 2 0 0 0 0 9 11 2 0 0 0 0 9 20 1 0 0 0 0 10 21 2 0 0 0 0 11 21 1 0 0 0 0 12 22 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 18 28 2 0 0 0 0 19 25 2 0 0 0 0 19 28 1 0 0 0 0 21 31 1 0 0 0 0 22 35 1 0 0 0 0 23 25 1 0 0 0 0 23 31 1 0 0 0 0 24 29 2 0 0 0 0 24 31 1 0 0 0 0 25 29 1 0 0 0 0 26 27 2 3 0 0 0 26 30 1 0 0 0 0 26 32 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 32 37 1 0 0 0 0 33 35 2 0 0 0 0 34 35 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000820
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11677589
ChEBI
CAS Number

Drug Properties

Molecular Weight	491.20
ALogP	0.8408
MLogP	3.33
XLogP	6.599
HDA	8
HBD	2
Rotatable Bonds	13
TPSA	117.33
RO5 Violation	1