NPASS drugs

Drug Information

Drug ID:	NPD3772
Drug Name:	Senicapoc
Molecular Formula:	C20H15F2NO
Canonical SMILES:	Fc1ccc(cc1)C(c1ccc(cc1)F)(c1ccccc1)C(=N)O
Standard InCHI:	InChI=1S/C20H15F2NO/c21-17-10-6-15(7-11-17)20(19(23)24,14-4-2-1-3-5-14)16-8-12-18(22)13-9-16/h1-13H,(H2,23,24)
Standard InCHIKey:	SCTZUZTYRMOMKT-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3772

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	95
0.1-0.2	1037
0.2-0.3	3375
0.3-0.4	10682
0.4-0.5	12277
0.5-0.6	2974
0.6-0.7	433
0.7-0.8	16
0.8-0.85	1
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	0.8202	NPC192623
Intermediate Similarity	0.7732	NPC172128
Intermediate Similarity	0.7368	NPC146703
Intermediate Similarity	0.7253	NPC189371
Intermediate Similarity	0.7234	NPC184030
Intermediate Similarity	0.7234	NPC164449
Intermediate Similarity	0.7204	NPC224544
Intermediate Similarity	0.7157	NPC471309
Intermediate Similarity	0.7143	NPC108218
Intermediate Similarity	0.7129	NPC220596
Intermediate Similarity	0.7115	NPC33168
Intermediate Similarity	0.7115	NPC311242
Intermediate Similarity	0.7083	NPC73637
Intermediate Similarity	0.7083	NPC121478
Intermediate Similarity	0.7071	NPC198747
Intermediate Similarity	0.7053	NPC309279
Intermediate Similarity	0.703	NPC258627
Remote Similarity	0.6979	NPC133050
Remote Similarity	0.6939	NPC95429
Remote Similarity	0.6931	NPC199567
Remote Similarity	0.6931	NPC470877
Remote Similarity	0.6923	NPC208302
Remote Similarity	0.6907	NPC283012
Remote Similarity	0.6907	NPC475199
Remote Similarity	0.6887	NPC107619
Remote Similarity	0.6869	NPC99482
Remote Similarity	0.6863	NPC316108
Remote Similarity	0.6863	NPC74936
Remote Similarity	0.6863	NPC141139
Remote Similarity	0.6863	NPC121872
Remote Similarity	0.6863	NPC471307
Remote Similarity	0.6863	NPC78041
Remote Similarity	0.6863	NPC209764
Remote Similarity	0.6863	NPC159178
Remote Similarity	0.6852	NPC51015
Remote Similarity	0.6832	NPC325441
Remote Similarity	0.6818	NPC211551
Remote Similarity	0.6796	NPC86987
Remote Similarity	0.6796	NPC226438
Remote Similarity	0.6792	NPC324602
Remote Similarity	0.6789	NPC19856
Remote Similarity	0.6768	NPC168855
Remote Similarity	0.6762	NPC58674
Remote Similarity	0.675	NPC273830
Remote Similarity	0.6731	NPC265521
Remote Similarity	0.6731	NPC128645
Remote Similarity	0.6729	NPC225464
Remote Similarity	0.6727	NPC56168
Remote Similarity	0.6701	NPC328178
Remote Similarity	0.67	NPC474354
Remote Similarity	0.6667	NPC477770
Remote Similarity	0.6667	NPC172984
Remote Similarity	0.6667	NPC471186
Remote Similarity	0.6667	NPC271440
Remote Similarity	0.6667	NPC92730
Remote Similarity	0.6667	NPC243601
Remote Similarity	0.6635	NPC79917
Remote Similarity	0.6634	NPC203076
Remote Similarity	0.6634	NPC474211
Remote Similarity	0.6634	NPC243166
Remote Similarity	0.6634	NPC93843
Remote Similarity	0.6633	NPC117180
Remote Similarity	0.6607	NPC94751
Remote Similarity	0.6607	NPC271274
Remote Similarity	0.6607	NPC142326
Remote Similarity	0.6606	NPC128248
Remote Similarity	0.6606	NPC136810
Remote Similarity	0.6606	NPC133809
Remote Similarity	0.6604	NPC161972
Remote Similarity	0.6604	NPC172925
Remote Similarity	0.6604	NPC20142
Remote Similarity	0.6604	NPC151715
Remote Similarity	0.6604	NPC215351
Remote Similarity	0.6604	NPC76938
Remote Similarity	0.6604	NPC303045
Remote Similarity	0.66	NPC304538
Remote Similarity	0.6571	NPC45040
Remote Similarity	0.6571	NPC306074
Remote Similarity	0.6571	NPC323164
Remote Similarity	0.6569	NPC60408
Remote Similarity	0.6569	NPC211237
Remote Similarity	0.6569	NPC322387
Remote Similarity	0.6569	NPC471638
Remote Similarity	0.6566	NPC329319
Remote Similarity	0.6566	NPC103326
Remote Similarity	0.6566	NPC87299
Remote Similarity	0.6566	NPC99394
Remote Similarity	0.6562	NPC66655
Remote Similarity	0.6557	NPC109151
Remote Similarity	0.6549	NPC472979
Remote Similarity	0.6549	NPC27252
Remote Similarity	0.6545	NPC318154
Remote Similarity	0.6542	NPC25565
Remote Similarity	0.6542	NPC26244
Remote Similarity	0.6542	NPC21959
Remote Similarity	0.6542	NPC3371
Remote Similarity	0.6542	NPC32714
Remote Similarity	0.6522	NPC319579
Remote Similarity	0.6517	NPC113670
Remote Similarity	0.6509	NPC34243
Remote Similarity	0.6509	NPC55903
Remote Similarity	0.6505	NPC12429
Remote Similarity	0.6505	NPC262393
Remote Similarity	0.65	NPC44830
Remote Similarity	0.65	NPC285773
Remote Similarity	0.6491	NPC153690
Remote Similarity	0.6491	NPC472982
Remote Similarity	0.6491	NPC64642
Remote Similarity	0.6491	NPC149455
Remote Similarity	0.6481	NPC473501
Remote Similarity	0.6481	NPC132271
Remote Similarity	0.6481	NPC216520
Remote Similarity	0.6481	NPC473388
Remote Similarity	0.6481	NPC292730
Remote Similarity	0.6481	NPC82664
Remote Similarity	0.6481	NPC475439
Remote Similarity	0.6477	NPC246588
Remote Similarity	0.6476	NPC187725
Remote Similarity	0.6476	NPC141607
Remote Similarity	0.6465	NPC165212
Remote Similarity	0.6452	NPC473938
Remote Similarity	0.6452	NPC72670
Remote Similarity	0.6449	NPC128062
Remote Similarity	0.6449	NPC27323
Remote Similarity	0.6449	NPC316301
Remote Similarity	0.6449	NPC152415
Remote Similarity	0.6449	NPC289769
Remote Similarity	0.6442	NPC1793
Remote Similarity	0.6441	NPC205652
Remote Similarity	0.6435	NPC292758
Remote Similarity	0.6435	NPC65855
Remote Similarity	0.6429	NPC159661
Remote Similarity	0.6422	NPC315921
Remote Similarity	0.6422	NPC303611
Remote Similarity	0.6422	NPC290515
Remote Similarity	0.6422	NPC226096
Remote Similarity	0.6422	NPC164514
Remote Similarity	0.6422	NPC108606
Remote Similarity	0.6421	NPC96835
Remote Similarity	0.6421	NPC258492
Remote Similarity	0.6415	NPC155908
Remote Similarity	0.6404	NPC472980
Remote Similarity	0.6404	NPC22786
Remote Similarity	0.6404	NPC29680
Remote Similarity	0.64	NPC14326
Remote Similarity	0.6392	NPC249018
Remote Similarity	0.6392	NPC3190
Remote Similarity	0.6389	NPC274678
Remote Similarity	0.6381	NPC70940
Remote Similarity	0.6381	NPC86670
Remote Similarity	0.6381	NPC274455
Remote Similarity	0.6379	NPC95126
Remote Similarity	0.6379	NPC475002
Remote Similarity	0.6373	NPC475710
Remote Similarity	0.6372	NPC99557
Remote Similarity	0.6372	NPC219286
Remote Similarity	0.6364	NPC216468
Remote Similarity	0.6364	NPC127343
Remote Similarity	0.6364	NPC132078
Remote Similarity	0.6364	NPC78119
Remote Similarity	0.6364	NPC51333
Remote Similarity	0.6354	NPC307195
Remote Similarity	0.6348	NPC24101
Remote Similarity	0.6348	NPC11554
Remote Similarity	0.6348	NPC96224
Remote Similarity	0.6346	NPC329064
Remote Similarity	0.6339	NPC168829
Remote Similarity	0.6339	NPC135784
Remote Similarity	0.6339	NPC329556
Remote Similarity	0.6333	NPC82963
Remote Similarity	0.633	NPC289201
Remote Similarity	0.6327	NPC66270
Remote Similarity	0.6327	NPC255345
Remote Similarity	0.6327	NPC245896
Remote Similarity	0.6325	NPC322753
Remote Similarity	0.6325	NPC471188
Remote Similarity	0.6325	NPC471189
Remote Similarity	0.6325	NPC77772
Remote Similarity	0.6325	NPC186128
Remote Similarity	0.6321	NPC192
Remote Similarity	0.6306	NPC469457
Remote Similarity	0.6306	NPC213730
Remote Similarity	0.6306	NPC316797
Remote Similarity	0.6306	NPC294741
Remote Similarity	0.6306	NPC225506
Remote Similarity	0.6306	NPC225079
Remote Similarity	0.6304	NPC267443
Remote Similarity	0.6303	NPC195922
Remote Similarity	0.6303	NPC470550
Remote Similarity	0.6296	NPC206764
Remote Similarity	0.6293	NPC314187
Remote Similarity	0.6286	NPC9822
Remote Similarity	0.6283	NPC288411
Remote Similarity	0.6283	NPC323810
Remote Similarity	0.6281	NPC311737
Remote Similarity	0.6281	NPC38458
Remote Similarity	0.6275	NPC133162
Remote Similarity	0.6273	NPC32674
Remote Similarity	0.6273	NPC156313
Remote Similarity	0.6264	NPC291066

Drug Structure

NPD3772 OpenBabel08211704332D 26 28 0 0 0 0 0 0 0 0999 V2000 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 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 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.2321 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5981 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 4.0981 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 2.3660 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 1.0981 4.0981 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 3.0981 0.6340 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 0.5981 4.9641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 14 2 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 15 2 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 16 2 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 15 20 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000276
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	216327
ChEBI
CAS Number

Drug Properties

Molecular Weight	323.11
ALogP	0.508
MLogP	3.22
XLogP	7.602
HDA	2
HBD	2
Rotatable Bonds	7
TPSA	44.08
RO5 Violation	1