NPASS drugs

Drug Information

Drug ID:	NPD5809
Drug Name:	Setipiprant
Molecular Formula:	C24H19FN2O3
Canonical SMILES:	Fc1ccc2c(c1)c1CN(CCc1n2CC(=O)O)C(=O)c1cccc2c1cccc2
Standard InCHI:	InChI=1S/C24H19FN2O3/c25-16-8-9-21-19(12-16)20-13-26(11-10-22(20)27(21)14-23(28)29)24(30)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12H,10-11,13-14H2,(H,28,29)
Standard InCHIKey:	IHAXLPDVOWLUOS-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5809

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	330
0.1-0.2	2144
0.2-0.3	10281
0.3-0.4	12575
0.4-0.5	2687
0.5-0.6	1566
0.6-0.7	1165
0.7-0.8	142
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	0.7978	NPC133003
Intermediate Similarity	0.7967	NPC470205
Intermediate Similarity	0.7742	NPC141612
Intermediate Similarity	0.7742	NPC17273
Intermediate Similarity	0.7742	NPC135601
Intermediate Similarity	0.773	NPC21429
Intermediate Similarity	0.7713	NPC324091
Intermediate Similarity	0.765	NPC157583
Intermediate Similarity	0.7604	NPC472116
Intermediate Similarity	0.7584	NPC194881
Intermediate Similarity	0.7581	NPC143533
Intermediate Similarity	0.7581	NPC159125
Intermediate Similarity	0.7556	NPC114637
Intermediate Similarity	0.7554	NPC237188
Intermediate Similarity	0.7526	NPC474916
Intermediate Similarity	0.75	NPC471944
Intermediate Similarity	0.7487	NPC476460
Intermediate Similarity	0.7486	NPC161861
Intermediate Similarity	0.7486	NPC478185
Intermediate Similarity	0.7474	NPC473666
Intermediate Similarity	0.7473	NPC471943
Intermediate Similarity	0.7471	NPC238499
Intermediate Similarity	0.7459	NPC14325
Intermediate Similarity	0.7459	NPC28848
Intermediate Similarity	0.7447	NPC477003
Intermediate Similarity	0.7444	NPC478182
Intermediate Similarity	0.7443	NPC281094
Intermediate Similarity	0.7382	NPC255909
Intermediate Similarity	0.7374	NPC293487
Intermediate Similarity	0.7374	NPC57398
Intermediate Similarity	0.7368	NPC478077
Intermediate Similarity	0.7363	NPC56233
Intermediate Similarity	0.7356	NPC478186
Intermediate Similarity	0.7354	NPC470003
Intermediate Similarity	0.7351	NPC469938
Intermediate Similarity	0.7337	NPC317701
Intermediate Similarity	0.7333	NPC102592
Intermediate Similarity	0.7333	NPC322644
Intermediate Similarity	0.7333	NPC79356
Intermediate Similarity	0.7326	NPC11126
Intermediate Similarity	0.7326	NPC248462
Intermediate Similarity	0.7304	NPC471194
Intermediate Similarity	0.7304	NPC471193
Intermediate Similarity	0.7302	NPC117027
Intermediate Similarity	0.7297	NPC477976
Intermediate Similarity	0.7287	NPC91179
Intermediate Similarity	0.7282	NPC289299
Intermediate Similarity	0.7282	NPC57994
Intermediate Similarity	0.7277	NPC94752
Intermediate Similarity	0.7273	NPC15573
Intermediate Similarity	0.7273	NPC217372
Intermediate Similarity	0.7273	NPC284775
Intermediate Similarity	0.7273	NPC183662
Intermediate Similarity	0.7268	NPC471386
Intermediate Similarity	0.7268	NPC478183
Intermediate Similarity	0.7264	NPC471191
Intermediate Similarity	0.7263	NPC228835
Intermediate Similarity	0.7255	NPC72956
Intermediate Similarity	0.7253	NPC478184
Intermediate Similarity	0.7249	NPC113626
Intermediate Similarity	0.7247	NPC200743
Intermediate Similarity	0.7234	NPC219336
Intermediate Similarity	0.7231	NPC304203
Intermediate Similarity	0.7228	NPC70949
Intermediate Similarity	0.7222	NPC76982
Intermediate Similarity	0.722	NPC6865
Intermediate Similarity	0.722	NPC153980
Intermediate Similarity	0.7219	NPC151635
Intermediate Similarity	0.7216	NPC117244
Intermediate Similarity	0.7216	NPC129909
Intermediate Similarity	0.7216	NPC473763
Intermediate Similarity	0.7204	NPC252572
Intermediate Similarity	0.72	NPC470440
Intermediate Similarity	0.7196	NPC24864
Intermediate Similarity	0.7189	NPC32534
Intermediate Similarity	0.7188	NPC311858
Intermediate Similarity	0.7182	NPC80681
Intermediate Similarity	0.7181	NPC234987
Intermediate Similarity	0.7179	NPC47190
Intermediate Similarity	0.7166	NPC469529
Intermediate Similarity	0.715	NPC17059
Intermediate Similarity	0.715	NPC472323
Intermediate Similarity	0.7143	NPC81802
Intermediate Similarity	0.7143	NPC326422
Intermediate Similarity	0.7143	NPC269886
Intermediate Similarity	0.7143	NPC213468
Intermediate Similarity	0.7143	NPC472210
Intermediate Similarity	0.7143	NPC472295
Intermediate Similarity	0.7143	NPC12649
Intermediate Similarity	0.7143	NPC247735
Intermediate Similarity	0.7135	NPC308931
Intermediate Similarity	0.7135	NPC99939
Intermediate Similarity	0.7126	NPC277157
Intermediate Similarity	0.7119	NPC477974
Intermediate Similarity	0.7115	NPC471192
Intermediate Similarity	0.7113	NPC321708
Intermediate Similarity	0.711	NPC104483
Intermediate Similarity	0.7105	NPC469896
Intermediate Similarity	0.7105	NPC88110
Intermediate Similarity	0.7105	NPC15840
Intermediate Similarity	0.7104	NPC242116
Intermediate Similarity	0.7097	NPC65080
Intermediate Similarity	0.709	NPC14113
Intermediate Similarity	0.709	NPC64436
Intermediate Similarity	0.709	NPC84827
Intermediate Similarity	0.709	NPC145885
Intermediate Similarity	0.7085	NPC102008
Intermediate Similarity	0.7083	NPC472119
Intermediate Similarity	0.7083	NPC258480
Intermediate Similarity	0.7081	NPC470509
Intermediate Similarity	0.7077	NPC329858
Intermediate Similarity	0.7071	NPC245916
Intermediate Similarity	0.7068	NPC191415
Intermediate Similarity	0.7065	NPC21174
Intermediate Similarity	0.7065	NPC271797
Intermediate Similarity	0.7065	NPC271734
Intermediate Similarity	0.7065	NPC265100
Intermediate Similarity	0.7059	NPC6982
Intermediate Similarity	0.7053	NPC126709
Intermediate Similarity	0.7053	NPC248041
Intermediate Similarity	0.7053	NPC283219
Intermediate Similarity	0.7042	NPC476817
Intermediate Similarity	0.7037	NPC84347
Intermediate Similarity	0.7035	NPC141454
Intermediate Similarity	0.7035	NPC167710
Intermediate Similarity	0.7033	NPC322064
Intermediate Similarity	0.7033	NPC299594
Intermediate Similarity	0.7031	NPC102755
Intermediate Similarity	0.703	NPC328596
Intermediate Similarity	0.703	NPC328318
Intermediate Similarity	0.7027	NPC71132
Intermediate Similarity	0.7027	NPC115232
Intermediate Similarity	0.7026	NPC103119
Intermediate Similarity	0.7023	NPC476491
Intermediate Similarity	0.7016	NPC73994
Intermediate Similarity	0.701	NPC66210
Intermediate Similarity	0.7005	NPC216550
Intermediate Similarity	0.7005	NPC91895
Intermediate Similarity	0.7005	NPC472292
Intermediate Similarity	0.7	NPC50503
Intermediate Similarity	0.7	NPC477715
Intermediate Similarity	0.7	NPC472260
Remote Similarity	0.699	NPC314333
Remote Similarity	0.6989	NPC20144
Remote Similarity	0.6986	NPC477979
Remote Similarity	0.6986	NPC478157
Remote Similarity	0.6985	NPC128244
Remote Similarity	0.6985	NPC472293
Remote Similarity	0.6984	NPC203468
Remote Similarity	0.6984	NPC110500
Remote Similarity	0.6984	NPC149155
Remote Similarity	0.6976	NPC243850
Remote Similarity	0.6971	NPC75634
Remote Similarity	0.6971	NPC318299
Remote Similarity	0.6967	NPC477714
Remote Similarity	0.6967	NPC281049
Remote Similarity	0.6965	NPC81535
Remote Similarity	0.6965	NPC477004
Remote Similarity	0.6965	NPC192674
Remote Similarity	0.6961	NPC327592
Remote Similarity	0.6954	NPC472097
Remote Similarity	0.6947	NPC267885
Remote Similarity	0.6943	NPC243058
Remote Similarity	0.6942	NPC470280
Remote Similarity	0.694	NPC477887
Remote Similarity	0.6939	NPC111602
Remote Similarity	0.6939	NPC175474
Remote Similarity	0.6939	NPC102338
Remote Similarity	0.6939	NPC196251
Remote Similarity	0.6939	NPC61435
Remote Similarity	0.6939	NPC63199
Remote Similarity	0.6938	NPC317752
Remote Similarity	0.6937	NPC472207
Remote Similarity	0.6935	NPC294693
Remote Similarity	0.6931	NPC79129
Remote Similarity	0.6931	NPC313985
Remote Similarity	0.6931	NPC81654
Remote Similarity	0.6931	NPC195461
Remote Similarity	0.6931	NPC249150
Remote Similarity	0.6931	NPC49196
Remote Similarity	0.6927	NPC317373
Remote Similarity	0.6923	NPC82370
Remote Similarity	0.6915	NPC34837
Remote Similarity	0.6912	NPC56109
Remote Similarity	0.6912	NPC191382
Remote Similarity	0.6908	NPC478158
Remote Similarity	0.6906	NPC217021
Remote Similarity	0.6906	NPC470679
Remote Similarity	0.6898	NPC41717
Remote Similarity	0.6897	NPC314102
Remote Similarity	0.6897	NPC65408
Remote Similarity	0.6897	NPC251722
Remote Similarity	0.6895	NPC293216
Remote Similarity	0.6884	NPC229893
Remote Similarity	0.6881	NPC472296
Remote Similarity	0.6881	NPC472297
Remote Similarity	0.6872	NPC472107
Remote Similarity	0.6872	NPC79062
Remote Similarity	0.6872	NPC470731
Remote Similarity	0.6862	NPC78020

Drug Structure

NPD5809 OpenBabel08211708292D 31 35 0 0 0 0 0 0 0 0999 V2000 3.8750 -1.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0835 -0.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8670 1.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7687 -1.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7647 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1857 0.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0755 1.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 -2.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 -1.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8478 1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 1.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8477 -2.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5430 0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8473 0.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8710 -0.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -2.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0795 0.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1817 1.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 -1.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6954 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6388 -0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 1.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -3.9502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5429 1.4680 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 -2.5326 0.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5365 -1.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4924 2.9302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 -1.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 15 2 0 0 0 0 5 15 1 0 0 0 0 6 17 2 0 0 0 0 7 18 2 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 26 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 26 1 0 0 0 0 14 23 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 27 1 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 30 2 0 0 0 0 29 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002024
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	49843471
ChEBI
CAS Number

Drug Properties

Molecular Weight	402.14
ALogP	-0.8483
MLogP	3.44
XLogP	5.994
HDA	5
HBD	1
Rotatable Bonds	6
TPSA	62.54
RO5 Violation	1