NPASS drugs

Drug Information

Drug ID:	NPD6264
Drug Name:	RP-73163
Molecular Formula:	C25H28N4OS
Canonical SMILES:	Cc1nn(c(c1)C)CCCCC[S@](=O)c1nc(c([nH]1)c1ccccc1)c1ccccc1
Standard InCHI:	InChI=1S/C25H28N4OS/c1-19-18-20(2)29(28-19)16-10-5-11-17-31(30)25-26-23(21-12-6-3-7-13-21)24(27-25)22-14-8-4-9-15-22/h3-4,6-9,12-15,18H,5,10-11,16-17H2,1-2H3,(H,26,27)/t31-/m0/s1
Standard InCHIKey:	POQMHHDKXWTFHB-HKBQPEDESA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6264

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	939
0.1-0.2	11412
0.2-0.3	13209
0.3-0.4	2540
0.4-0.5	1553
0.5-0.6	1035
0.6-0.7	197
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	0.7789	NPC469308
Intermediate Similarity	0.7348	NPC114209
Intermediate Similarity	0.7053	NPC470203
Intermediate Similarity	0.7026	NPC317054
Intermediate Similarity	0.7	NPC470204
Remote Similarity	0.6947	NPC300238
Remote Similarity	0.6939	NPC471579
Remote Similarity	0.6927	NPC317105
Remote Similarity	0.6881	NPC267811
Remote Similarity	0.6878	NPC476219
Remote Similarity	0.6878	NPC476297
Remote Similarity	0.6865	NPC204141
Remote Similarity	0.684	NPC39092
Remote Similarity	0.6831	NPC284635
Remote Similarity	0.6822	NPC116555
Remote Similarity	0.6809	NPC148592
Remote Similarity	0.6802	NPC314557
Remote Similarity	0.6796	NPC216159
Remote Similarity	0.6739	NPC115611
Remote Similarity	0.6736	NPC122141
Remote Similarity	0.6734	NPC315715
Remote Similarity	0.672	NPC53947
Remote Similarity	0.6719	NPC316910
Remote Similarity	0.6716	NPC164228
Remote Similarity	0.665	NPC280852
Remote Similarity	0.6649	NPC229173
Remote Similarity	0.6649	NPC325903
Remote Similarity	0.6649	NPC288838
Remote Similarity	0.6634	NPC16659
Remote Similarity	0.6615	NPC120070
Remote Similarity	0.6614	NPC201380
Remote Similarity	0.6614	NPC179787
Remote Similarity	0.6601	NPC307191
Remote Similarity	0.6597	NPC216713
Remote Similarity	0.6597	NPC470823
Remote Similarity	0.6584	NPC265710
Remote Similarity	0.6579	NPC321911
Remote Similarity	0.6578	NPC42483
Remote Similarity	0.6576	NPC125746
Remote Similarity	0.6561	NPC63545
Remote Similarity	0.6535	NPC240088
Remote Similarity	0.6535	NPC473380
Remote Similarity	0.6531	NPC225018
Remote Similarity	0.6526	NPC469811
Remote Similarity	0.6516	NPC282247
Remote Similarity	0.6513	NPC221786
Remote Similarity	0.6513	NPC135141
Remote Similarity	0.6513	NPC475990
Remote Similarity	0.6513	NPC92796
Remote Similarity	0.6513	NPC474880
Remote Similarity	0.6494	NPC267078
Remote Similarity	0.6494	NPC935
Remote Similarity	0.6492	NPC282531
Remote Similarity	0.6488	NPC471609
Remote Similarity	0.6474	NPC143872
Remote Similarity	0.6471	NPC471603
Remote Similarity	0.6467	NPC198988
Remote Similarity	0.6466	NPC474357
Remote Similarity	0.6462	NPC216643
Remote Similarity	0.6462	NPC236711
Remote Similarity	0.645	NPC470323
Remote Similarity	0.645	NPC474897
Remote Similarity	0.6447	NPC253687
Remote Similarity	0.644	NPC471957
Remote Similarity	0.6438	NPC71238
Remote Similarity	0.6432	NPC325252
Remote Similarity	0.6429	NPC474791
Remote Similarity	0.6414	NPC247987
Remote Similarity	0.6393	NPC475450
Remote Similarity	0.6392	NPC200214
Remote Similarity	0.6389	NPC75999
Remote Similarity	0.6383	NPC59084
Remote Similarity	0.6381	NPC231536
Remote Similarity	0.6377	NPC108011
Remote Similarity	0.6351	NPC54981
Remote Similarity	0.635	NPC49217
Remote Similarity	0.6349	NPC63157
Remote Similarity	0.6349	NPC473868
Remote Similarity	0.6344	NPC218268
Remote Similarity	0.6339	NPC22079
Remote Similarity	0.6336	NPC69843
Remote Similarity	0.633	NPC88097
Remote Similarity	0.6323	NPC110602
Remote Similarity	0.6323	NPC31385
Remote Similarity	0.6323	NPC75726
Remote Similarity	0.6305	NPC477611
Remote Similarity	0.6298	NPC250361
Remote Similarity	0.6296	NPC469780
Remote Similarity	0.6296	NPC469767
Remote Similarity	0.6296	NPC469768
Remote Similarity	0.6296	NPC2949
Remote Similarity	0.6296	NPC469784
Remote Similarity	0.6296	NPC469761
Remote Similarity	0.6296	NPC469783
Remote Similarity	0.6296	NPC469779
Remote Similarity	0.6293	NPC248454
Remote Similarity	0.6287	NPC91895
Remote Similarity	0.6284	NPC473587
Remote Similarity	0.627	NPC473930
Remote Similarity	0.6269	NPC470111
Remote Similarity	0.6268	NPC99939
Remote Similarity	0.6268	NPC15102
Remote Similarity	0.6268	NPC308931
Remote Similarity	0.6263	NPC469766
Remote Similarity	0.6261	NPC130570
Remote Similarity	0.6256	NPC470233
Remote Similarity	0.6256	NPC82331
Remote Similarity	0.625	NPC475428
Remote Similarity	0.625	NPC470440
Remote Similarity	0.6244	NPC474958
Remote Similarity	0.6243	NPC110126
Remote Similarity	0.6243	NPC73767
Remote Similarity	0.623	NPC473762
Remote Similarity	0.6223	NPC315822
Remote Similarity	0.6223	NPC105127
Remote Similarity	0.6223	NPC84911
Remote Similarity	0.6216	NPC179365
Remote Similarity	0.6214	NPC59269
Remote Similarity	0.6211	NPC173344
Remote Similarity	0.619	NPC49051
Remote Similarity	0.6186	NPC21605
Remote Similarity	0.6184	NPC149014
Remote Similarity	0.6172	NPC163055
Remote Similarity	0.617	NPC29886
Remote Similarity	0.617	NPC261195
Remote Similarity	0.617	NPC96102
Remote Similarity	0.6167	NPC41174
Remote Similarity	0.6166	NPC314372
Remote Similarity	0.6161	NPC135601
Remote Similarity	0.6161	NPC147810
Remote Similarity	0.6161	NPC17273
Remote Similarity	0.6161	NPC141612
Remote Similarity	0.6154	NPC156003
Remote Similarity	0.615	NPC44773
Remote Similarity	0.615	NPC215584
Remote Similarity	0.6146	NPC190296
Remote Similarity	0.6142	NPC232798
Remote Similarity	0.614	NPC474180
Remote Similarity	0.614	NPC188821
Remote Similarity	0.6139	NPC195507
Remote Similarity	0.6139	NPC2165
Remote Similarity	0.6139	NPC274229
Remote Similarity	0.613	NPC77022
Remote Similarity	0.6127	NPC97343
Remote Similarity	0.6127	NPC474168
Remote Similarity	0.6122	NPC24678
Remote Similarity	0.6122	NPC105818
Remote Similarity	0.6122	NPC33421
Remote Similarity	0.6116	NPC316756
Remote Similarity	0.6104	NPC216221
Remote Similarity	0.6094	NPC88121
Remote Similarity	0.6091	NPC469975
Remote Similarity	0.6089	NPC8104
Remote Similarity	0.6082	NPC285731
Remote Similarity	0.6077	NPC314919
Remote Similarity	0.6074	NPC171393
Remote Similarity	0.6074	NPC295452
Remote Similarity	0.6073	NPC312092
Remote Similarity	0.6071	NPC37548
Remote Similarity	0.6068	NPC161861
Remote Similarity	0.6066	NPC21429
Remote Similarity	0.6066	NPC472294
Remote Similarity	0.6065	NPC326422
Remote Similarity	0.6061	NPC469763
Remote Similarity	0.6061	NPC161108
Remote Similarity	0.6061	NPC73952
Remote Similarity	0.6061	NPC259644
Remote Similarity	0.6061	NPC469786
Remote Similarity	0.6061	NPC469765
Remote Similarity	0.6061	NPC469760
Remote Similarity	0.6061	NPC25008
Remote Similarity	0.6059	NPC17751
Remote Similarity	0.6059	NPC280864
Remote Similarity	0.605	NPC286427
Remote Similarity	0.6043	NPC82295
Remote Similarity	0.6042	NPC279081
Remote Similarity	0.6041	NPC40070
Remote Similarity	0.6038	NPC476341
Remote Similarity	0.6037	NPC294693
Remote Similarity	0.6036	NPC317701
Remote Similarity	0.6031	NPC242556
Remote Similarity	0.603	NPC211572
Remote Similarity	0.603	NPC80597
Remote Similarity	0.603	NPC75540
Remote Similarity	0.603	NPC70922
Remote Similarity	0.603	NPC212376
Remote Similarity	0.6027	NPC474389
Remote Similarity	0.602	NPC206819
Remote Similarity	0.602	NPC318065
Remote Similarity	0.602	NPC41257
Remote Similarity	0.602	NPC56765
Remote Similarity	0.6016	NPC150447
Remote Similarity	0.601	NPC478184
Remote Similarity	0.601	NPC197068
Remote Similarity	0.601	NPC21174
Remote Similarity	0.601	NPC271797
Remote Similarity	0.601	NPC478182
Remote Similarity	0.6	NPC79386
Remote Similarity	0.6	NPC159856
Remote Similarity	0.6	NPC477420

Drug Structure

NPD6264 OpenBabel08211709092D 32 35 0 0 0 0 0 0 0 0999 V2000 -1.2601 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1066 1.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4458 -2.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8271 0.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6066 0.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6066 2.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4677 -1.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1150 -1.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 -0.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6066 0.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6066 2.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -0.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8059 -0.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8452 2.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1066 1.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8278 -0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1066 1.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5188 0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 2.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5188 2.3427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 1.0337 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 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8632 3.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7587 2.6215 0.0000 S 0 0 1 0 0 0 0 0 0 0 0 0 3.7587 0.4459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 21 2 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 15 22 1 0 0 0 0 16 29 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 28 2 0 0 0 0 20 29 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 31 1 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 31 30 2 6 0 0 0 M END $$$$

External Identifiers

TTD	DIB003528
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	432.20
ALogP	-0.8902
MLogP	3.55
XLogP	6.603
HDA	5
HBD	1
Rotatable Bonds	11
TPSA	82.78
RO5 Violation	1