NPASS drugs

Drug Information

Drug ID:	NPD3847
Drug Name:	satigrel
Molecular Formula:	C20H19NO4
Canonical SMILES:	COc1ccc(cc1)C(=C(C#N)CCC(=O)O)c1ccc(cc1)OC
Standard InCHI:	InChI=1S/C20H19NO4/c1-24-17-8-3-14(4-9-17)20(16(13-21)7-12-19(22)23)15-5-10-18(25-2)11-6-15/h3-6,8-11H,7,12H2,1-2H3,(H,22,23)
Standard InCHIKey:	GRVCTHTXJDYIHB-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3847

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	128
0.1-0.2	750
0.2-0.3	2319
0.3-0.4	6712
0.4-0.5	6830
0.5-0.6	4193
0.6-0.7	8677
0.7-0.8	1267
0.8-0.85	13
0.85-0.9	1
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
High Similarity	0.8644	NPC51345
Intermediate Similarity	0.8448	NPC234639
Intermediate Similarity	0.8348	NPC113457
Intermediate Similarity	0.8333	NPC296526
Intermediate Similarity	0.8319	NPC109241
Intermediate Similarity	0.8291	NPC474272
Intermediate Similarity	0.8264	NPC19290
Intermediate Similarity	0.8211	NPC264976
Intermediate Similarity	0.819	NPC1065
Intermediate Similarity	0.8175	NPC473942
Intermediate Similarity	0.811	NPC89630
Intermediate Similarity	0.8051	NPC201959
Intermediate Similarity	0.8051	NPC75440
Intermediate Similarity	0.8	NPC2596
Intermediate Similarity	0.7984	NPC205502
Intermediate Similarity	0.7969	NPC111088
Intermediate Similarity	0.7949	NPC473855
Intermediate Similarity	0.7934	NPC199462
Intermediate Similarity	0.7931	NPC298224
Intermediate Similarity	0.7917	NPC473809
Intermediate Similarity	0.7917	NPC183700
Intermediate Similarity	0.7917	NPC63345
Intermediate Similarity	0.7907	NPC53305
Intermediate Similarity	0.7907	NPC257589
Intermediate Similarity	0.7903	NPC469954
Intermediate Similarity	0.7869	NPC35344
Intermediate Similarity	0.7869	NPC141003
Intermediate Similarity	0.7863	NPC38209
Intermediate Similarity	0.7863	NPC2518
Intermediate Similarity	0.7863	NPC109637
Intermediate Similarity	0.7846	NPC92207
Intermediate Similarity	0.7846	NPC127937
Intermediate Similarity	0.7845	NPC300166
Intermediate Similarity	0.784	NPC293424
Intermediate Similarity	0.7833	NPC79543
Intermediate Similarity	0.7833	NPC259554
Intermediate Similarity	0.7826	NPC100870
Intermediate Similarity	0.7823	NPC128249
Intermediate Similarity	0.782	NPC470392
Intermediate Similarity	0.7803	NPC241354
Intermediate Similarity	0.7797	NPC238115
Intermediate Similarity	0.7797	NPC470393
Intermediate Similarity	0.7786	NPC223807
Intermediate Similarity	0.7778	NPC5310
Intermediate Similarity	0.7778	NPC300776
Intermediate Similarity	0.7778	NPC176814
Intermediate Similarity	0.7778	NPC4982
Intermediate Similarity	0.7778	NPC68779
Intermediate Similarity	0.7778	NPC43275
Intermediate Similarity	0.7769	NPC280767
Intermediate Similarity	0.7752	NPC14141
Intermediate Similarity	0.775	NPC31274
Intermediate Similarity	0.775	NPC206341
Intermediate Similarity	0.7742	NPC322358
Intermediate Similarity	0.7734	NPC194416
Intermediate Similarity	0.7734	NPC251259
Intermediate Similarity	0.7734	NPC177291
Intermediate Similarity	0.7731	NPC188677
Intermediate Similarity	0.7731	NPC326447
Intermediate Similarity	0.7727	NPC219923
Intermediate Similarity	0.7727	NPC226661
Intermediate Similarity	0.7721	NPC113295
Intermediate Similarity	0.7717	NPC474874
Intermediate Similarity	0.7717	NPC31314
Intermediate Similarity	0.7717	NPC193193
Intermediate Similarity	0.7717	NPC321133
Intermediate Similarity	0.7712	NPC8931
Intermediate Similarity	0.7712	NPC474603
Intermediate Similarity	0.7712	NPC283546
Intermediate Similarity	0.7712	NPC261573
Intermediate Similarity	0.7712	NPC12987
Intermediate Similarity	0.7712	NPC38079
Intermediate Similarity	0.7712	NPC108875
Intermediate Similarity	0.7712	NPC120693
Intermediate Similarity	0.771	NPC303680
Intermediate Similarity	0.771	NPC84076
Intermediate Similarity	0.771	NPC90128
Intermediate Similarity	0.771	NPC474476
Intermediate Similarity	0.771	NPC120225
Intermediate Similarity	0.771	NPC213552
Intermediate Similarity	0.7698	NPC471033
Intermediate Similarity	0.7698	NPC470626
Intermediate Similarity	0.7698	NPC311091
Intermediate Similarity	0.7698	NPC474214
Intermediate Similarity	0.7698	NPC474040
Intermediate Similarity	0.7692	NPC307425
Intermediate Similarity	0.768	NPC33717
Intermediate Similarity	0.768	NPC229147
Intermediate Similarity	0.768	NPC85292
Intermediate Similarity	0.768	NPC54507
Intermediate Similarity	0.7669	NPC304622
Intermediate Similarity	0.7667	NPC260952
Intermediate Similarity	0.7667	NPC157473
Intermediate Similarity	0.7667	NPC151530
Intermediate Similarity	0.7664	NPC90431
Intermediate Similarity	0.7661	NPC114144
Intermediate Similarity	0.7661	NPC235250
Intermediate Similarity	0.7656	NPC131868
Intermediate Similarity	0.7656	NPC471877
Intermediate Similarity	0.7652	NPC5018
Intermediate Similarity	0.7652	NPC123722
Intermediate Similarity	0.7652	NPC276466
Intermediate Similarity	0.7652	NPC123228
Intermediate Similarity	0.7652	NPC121104
Intermediate Similarity	0.7652	NPC151167
Intermediate Similarity	0.7647	NPC127676
Intermediate Similarity	0.7647	NPC154899
Intermediate Similarity	0.7647	NPC473393
Intermediate Similarity	0.7647	NPC233396
Intermediate Similarity	0.7647	NPC227255
Intermediate Similarity	0.7638	NPC474320
Intermediate Similarity	0.7638	NPC61779
Intermediate Similarity	0.7638	NPC234956
Intermediate Similarity	0.7634	NPC289459
Intermediate Similarity	0.7627	NPC179686
Intermediate Similarity	0.7623	NPC25067
Intermediate Similarity	0.7623	NPC231251
Intermediate Similarity	0.7623	NPC475852
Intermediate Similarity	0.7623	NPC88868
Intermediate Similarity	0.7619	NPC474933
Intermediate Similarity	0.7619	NPC323948
Intermediate Similarity	0.7619	NPC183154
Intermediate Similarity	0.7619	NPC293619
Intermediate Similarity	0.7619	NPC263754
Intermediate Similarity	0.7615	NPC244876
Intermediate Similarity	0.7615	NPC163083
Intermediate Similarity	0.7615	NPC470887
Intermediate Similarity	0.7612	NPC137427
Intermediate Similarity	0.7612	NPC275724
Intermediate Similarity	0.7612	NPC123196
Intermediate Similarity	0.7612	NPC311419
Intermediate Similarity	0.7612	NPC215941
Intermediate Similarity	0.7612	NPC2989
Intermediate Similarity	0.7612	NPC475102
Intermediate Similarity	0.7612	NPC244246
Intermediate Similarity	0.7612	NPC65935
Intermediate Similarity	0.7612	NPC319282
Intermediate Similarity	0.7611	NPC321956
Intermediate Similarity	0.7607	NPC107101
Intermediate Similarity	0.7603	NPC291837
Intermediate Similarity	0.76	NPC185541
Intermediate Similarity	0.76	NPC303370
Intermediate Similarity	0.76	NPC23402
Intermediate Similarity	0.76	NPC464
Intermediate Similarity	0.7597	NPC201777
Intermediate Similarity	0.7594	NPC478215
Intermediate Similarity	0.7583	NPC176971
Intermediate Similarity	0.7583	NPC135464
Intermediate Similarity	0.7583	NPC70843
Intermediate Similarity	0.7583	NPC92623
Intermediate Similarity	0.7581	NPC165106
Intermediate Similarity	0.7578	NPC41801
Intermediate Similarity	0.7578	NPC95614
Intermediate Similarity	0.7578	NPC242885
Intermediate Similarity	0.7578	NPC56214
Intermediate Similarity	0.7578	NPC227217
Intermediate Similarity	0.7578	NPC117780
Intermediate Similarity	0.7578	NPC165133
Intermediate Similarity	0.7578	NPC232316
Intermediate Similarity	0.7576	NPC179777
Intermediate Similarity	0.7565	NPC26244
Intermediate Similarity	0.7561	NPC166837
Intermediate Similarity	0.7561	NPC177576
Intermediate Similarity	0.7559	NPC277460
Intermediate Similarity	0.7559	NPC131118
Intermediate Similarity	0.7557	NPC221798
Intermediate Similarity	0.7557	NPC140521
Intermediate Similarity	0.7557	NPC246704
Intermediate Similarity	0.7556	NPC125153
Intermediate Similarity	0.7541	NPC471954
Intermediate Similarity	0.7541	NPC88141
Intermediate Similarity	0.7541	NPC75272
Intermediate Similarity	0.754	NPC141090
Intermediate Similarity	0.7537	NPC238309
Intermediate Similarity	0.7537	NPC83062
Intermediate Similarity	0.7522	NPC71853
Intermediate Similarity	0.7521	NPC171843
Intermediate Similarity	0.7521	NPC245561
Intermediate Similarity	0.7519	NPC198798
Intermediate Similarity	0.7519	NPC122359
Intermediate Similarity	0.7519	NPC207613
Intermediate Similarity	0.7519	NPC78061
Intermediate Similarity	0.7519	NPC83279
Intermediate Similarity	0.7519	NPC159987
Intermediate Similarity	0.75	NPC128730
Intermediate Similarity	0.75	NPC71903
Intermediate Similarity	0.75	NPC4164
Intermediate Similarity	0.75	NPC3221
Intermediate Similarity	0.75	NPC137416
Intermediate Similarity	0.75	NPC475009
Intermediate Similarity	0.75	NPC186097
Intermediate Similarity	0.75	NPC475008
Intermediate Similarity	0.75	NPC128348
Intermediate Similarity	0.75	NPC281298
Intermediate Similarity	0.75	NPC164236
Intermediate Similarity	0.75	NPC173608
Intermediate Similarity	0.75	NPC112192
Intermediate Similarity	0.75	NPC310338
Intermediate Similarity	0.75	NPC17693
Intermediate Similarity	0.75	NPC189106

Drug Structure

NPD3847 OpenBabel08211704332D 26 27 0 0 0 0 0 0 0 0999 V2000 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -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 1.7321 0.0000 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 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 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 0.8660 0.5000 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 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 5.1962 -0.0000 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 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 N 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 0.8660 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 8 1 0 0 0 0 3 14 2 0 0 0 0 4 9 2 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 15 2 0 0 0 0 6 11 2 0 0 0 0 6 15 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 21 3 0 0 0 0 14 20 1 0 0 0 0 15 20 1 0 0 0 0 16 20 2 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 23 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004340
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	337.13
ALogP	-0.1349
MLogP	3.11
XLogP	3.795
HDA	3
HBD	1
Rotatable Bonds	10
TPSA	79.55
RO5 Violation	0