NPASS drugs

Drug Information

Drug ID:	NPD5000
Drug Name:	Solcitinib
Molecular Formula:	C22H23N5O2
Canonical SMILES:	OC(=Nc1nn2c(n1)cccc2c1ccc(cc1)C(=O)N1CC(C1)(C)C)C1CC1
Standard InCHI:	InChI=1S/C22H23N5O2/c1-22(2)12-26(13-22)20(29)16-10-6-14(7-11-16)17-4-3-5-18-23-21(25-27(17)18)24-19(28)15-8-9-15/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,24,25,28)
Standard InCHIKey:	MPYACSQFXVMWNO-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5000

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	374
0.1-0.2	2777
0.2-0.3	12626
0.3-0.4	11152
0.4-0.5	1815
0.5-0.6	1889
0.6-0.7	252
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	0.7143	NPC62995
Intermediate Similarity	0.7044	NPC141612
Intermediate Similarity	0.7044	NPC17273
Intermediate Similarity	0.7044	NPC135601
Intermediate Similarity	0.703	NPC21429
Remote Similarity	0.6995	NPC476341
Remote Similarity	0.6935	NPC317054
Remote Similarity	0.6916	NPC116622
Remote Similarity	0.6863	NPC285923
Remote Similarity	0.6852	NPC243850
Remote Similarity	0.6748	NPC133003
Remote Similarity	0.6732	NPC159125
Remote Similarity	0.6732	NPC470205
Remote Similarity	0.6728	NPC471191
Remote Similarity	0.6718	NPC477887
Remote Similarity	0.6697	NPC6865
Remote Similarity	0.6697	NPC153980
Remote Similarity	0.6667	NPC248462
Remote Similarity	0.6667	NPC116555
Remote Similarity	0.6652	NPC72956
Remote Similarity	0.6619	NPC324091
Remote Similarity	0.6616	NPC194881
Remote Similarity	0.6602	NPC113626
Remote Similarity	0.66	NPC114637
Remote Similarity	0.6561	NPC238499
Remote Similarity	0.6553	NPC88110
Remote Similarity	0.6547	NPC471193
Remote Similarity	0.6547	NPC471194
Remote Similarity	0.6533	NPC471192
Remote Similarity	0.6509	NPC473763
Remote Similarity	0.6509	NPC117244
Remote Similarity	0.6504	NPC267811
Remote Similarity	0.65	NPC478182
Remote Similarity	0.6477	NPC478186
Remote Similarity	0.6476	NPC478077
Remote Similarity	0.6473	NPC91179
Remote Similarity	0.6473	NPC16659
Remote Similarity	0.6471	NPC161861
Remote Similarity	0.6459	NPC470003
Remote Similarity	0.6459	NPC228835
Remote Similarity	0.6456	NPC28848
Remote Similarity	0.6456	NPC14325
Remote Similarity	0.6456	NPC234987
Remote Similarity	0.6456	NPC64436
Remote Similarity	0.6441	NPC71238
Remote Similarity	0.6425	NPC265710
Remote Similarity	0.6425	NPC470440
Remote Similarity	0.6419	NPC272174
Remote Similarity	0.6408	NPC151635
Remote Similarity	0.6398	NPC94752
Remote Similarity	0.6394	NPC15840
Remote Similarity	0.6391	NPC474896
Remote Similarity	0.6388	NPC177996
Remote Similarity	0.6388	NPC147983
Remote Similarity	0.6381	NPC477003
Remote Similarity	0.638	NPC473376
Remote Similarity	0.6377	NPC157583
Remote Similarity	0.6376	NPC48317
Remote Similarity	0.6373	NPC471943
Remote Similarity	0.6372	NPC282247
Remote Similarity	0.6364	NPC31097
Remote Similarity	0.6364	NPC220851
Remote Similarity	0.6359	NPC469529
Remote Similarity	0.6356	NPC54981
Remote Similarity	0.6355	NPC56233
Remote Similarity	0.6355	NPC476460
Remote Similarity	0.635	NPC293487
Remote Similarity	0.6346	NPC11126
Remote Similarity	0.6341	NPC105758
Remote Similarity	0.6341	NPC476688
Remote Similarity	0.6341	NPC6982
Remote Similarity	0.6341	NPC476686
Remote Similarity	0.634	NPC69843
Remote Similarity	0.6337	NPC271797
Remote Similarity	0.6337	NPC21174
Remote Similarity	0.6335	NPC317701
Remote Similarity	0.633	NPC474916
Remote Similarity	0.6326	NPC471386
Remote Similarity	0.6318	NPC300183
Remote Similarity	0.6318	NPC471944
Remote Similarity	0.6316	NPC24864
Remote Similarity	0.6313	NPC102592
Remote Similarity	0.6313	NPC79356
Remote Similarity	0.6313	NPC281094
Remote Similarity	0.6298	NPC240088
Remote Similarity	0.6298	NPC473380
Remote Similarity	0.6287	NPC242116
Remote Similarity	0.6286	NPC477891
Remote Similarity	0.628	NPC469938
Remote Similarity	0.6279	NPC129909
Remote Similarity	0.6275	NPC478183
Remote Similarity	0.6269	NPC277157
Remote Similarity	0.6263	NPC117032
Remote Similarity	0.6263	NPC472260
Remote Similarity	0.6262	NPC472289
Remote Similarity	0.6262	NPC355
Remote Similarity	0.6262	NPC473666
Remote Similarity	0.6256	NPC265100
Remote Similarity	0.625	NPC104483
Remote Similarity	0.6245	NPC470732
Remote Similarity	0.6245	NPC470731
Remote Similarity	0.6245	NPC322064
Remote Similarity	0.6244	NPC278874
Remote Similarity	0.6238	NPC61011
Remote Similarity	0.6238	NPC73994
Remote Similarity	0.6232	NPC208060
Remote Similarity	0.6231	NPC200743
Remote Similarity	0.623	NPC65408
Remote Similarity	0.6226	NPC258480
Remote Similarity	0.6221	NPC81802
Remote Similarity	0.6221	NPC472295
Remote Similarity	0.6221	NPC472210
Remote Similarity	0.6221	NPC269886
Remote Similarity	0.6221	NPC247735
Remote Similarity	0.622	NPC83774
Remote Similarity	0.6216	NPC57398
Remote Similarity	0.6215	NPC472323
Remote Similarity	0.6215	NPC17059
Remote Similarity	0.6214	NPC32534
Remote Similarity	0.6209	NPC191415
Remote Similarity	0.6207	NPC478185
Remote Similarity	0.62	NPC120070
Remote Similarity	0.62	NPC476297
Remote Similarity	0.62	NPC476219
Remote Similarity	0.6197	NPC476817
Remote Similarity	0.6193	NPC195239
Remote Similarity	0.6193	NPC114209
Remote Similarity	0.6193	NPC157828
Remote Similarity	0.619	NPC213468
Remote Similarity	0.6188	NPC80681
Remote Similarity	0.6186	NPC255909
Remote Similarity	0.6186	NPC175474
Remote Similarity	0.6184	NPC471603
Remote Similarity	0.6176	NPC478184
Remote Similarity	0.6175	NPC47190
Remote Similarity	0.6173	NPC204141
Remote Similarity	0.6171	NPC469308
Remote Similarity	0.6168	NPC66210
Remote Similarity	0.6168	NPC311858
Remote Similarity	0.6164	NPC472116
Remote Similarity	0.6164	NPC11445
Remote Similarity	0.616	NPC315822
Remote Similarity	0.6158	NPC322644
Remote Similarity	0.6157	NPC54744
Remote Similarity	0.6151	NPC935
Remote Similarity	0.6151	NPC267078
Remote Similarity	0.615	NPC46895
Remote Similarity	0.6143	NPC284775
Remote Similarity	0.6143	NPC237188
Remote Similarity	0.6139	NPC129721
Remote Similarity	0.6139	NPC76982
Remote Similarity	0.6135	NPC91895
Remote Similarity	0.6132	NPC144114
Remote Similarity	0.6125	NPC474357
Remote Similarity	0.6121	NPC308931
Remote Similarity	0.6121	NPC99939
Remote Similarity	0.6118	NPC157931
Remote Similarity	0.6118	NPC257851
Remote Similarity	0.6114	NPC12649
Remote Similarity	0.6114	NPC219336
Remote Similarity	0.6111	NPC196251
Remote Similarity	0.6111	NPC63199
Remote Similarity	0.6111	NPC102338
Remote Similarity	0.6111	NPC111602
Remote Similarity	0.6111	NPC213629
Remote Similarity	0.6109	NPC470323
Remote Similarity	0.6103	NPC102755
Remote Similarity	0.6103	NPC143533
Remote Similarity	0.6103	NPC243058
Remote Similarity	0.6101	NPC472292
Remote Similarity	0.6093	NPC476527
Remote Similarity	0.6092	NPC66777
Remote Similarity	0.6092	NPC471762
Remote Similarity	0.6091	NPC472293
Remote Similarity	0.6089	NPC84317
Remote Similarity	0.6085	NPC207428
Remote Similarity	0.6083	NPC472112
Remote Similarity	0.6083	NPC329858
Remote Similarity	0.6083	NPC314333
Remote Similarity	0.6081	NPC192674
Remote Similarity	0.6081	NPC81535
Remote Similarity	0.6081	NPC106118
Remote Similarity	0.608	NPC37548
Remote Similarity	0.6077	NPC252572
Remote Similarity	0.6075	NPC472119
Remote Similarity	0.6073	NPC300299
Remote Similarity	0.607	NPC320968
Remote Similarity	0.6068	NPC71132
Remote Similarity	0.6068	NPC115232
Remote Similarity	0.6066	NPC183662
Remote Similarity	0.6066	NPC217372
Remote Similarity	0.6066	NPC15573
Remote Similarity	0.6063	NPC141454
Remote Similarity	0.6063	NPC227582
Remote Similarity	0.6063	NPC471199
Remote Similarity	0.6062	NPC469560
Remote Similarity	0.6059	NPC130570
Remote Similarity	0.6059	NPC299594
Remote Similarity	0.6058	NPC65080
Remote Similarity	0.6054	NPC252338

Drug Structure

NPD5000 OpenBabel08211706322D 30 34 0 0 0 0 0 0 0 0999 V2000 -0.2588 0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7956 0.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8296 0.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5027 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 -1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 -0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6768 -6.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7109 -6.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 -2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 -0.4824 0.0000 C 0 0 0 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 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6049 -0.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9697 -5.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 -0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2438 -1.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7109 -4.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1592 -2.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7885 -1.9588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4180 -3.7019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2256 -2.3776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2779 -1.3789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7449 -4.1501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 -2.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4861 -3.1842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 17 2 0 0 0 0 5 18 1 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 16 1 0 0 0 0 12 22 1 0 0 0 0 12 26 1 0 0 0 0 13 22 1 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 27 1 0 0 0 0 18 23 2 0 0 0 0 18 27 1 0 0 0 0 19 24 2 3 0 0 0 19 28 1 0 0 0 0 20 26 1 0 0 0 0 20 29 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 25 27 1 0 0 0 0 28 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011639
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	389.19
ALogP	0.6007
MLogP	3.11
XLogP	4.055
HDA	7
HBD	1
Rotatable Bonds	8
TPSA	83.09
RO5 Violation	0