NPASS drugs

Drug Information

Drug ID:	NPD2763
Drug Name:	Nelotanserin
Molecular Formula:	C18H15BrF2N4O2
Canonical SMILES:	COc1ccc(cc1c1c(Br)cnn1C)N=C(Nc1ccc(cc1F)F)O
Standard InCHI:	InChI=1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26)
Standard InCHIKey:	COSPVUFTLGQDQL-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2763

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	458
0.1-0.2	4633
0.2-0.3	8419
0.3-0.4	10365
0.4-0.5	4858
0.5-0.6	1791
0.6-0.7	360
0.7-0.8	6
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	0.75	NPC194967
Intermediate Similarity	0.7123	NPC476465
Intermediate Similarity	0.7095	NPC471593
Intermediate Similarity	0.7075	NPC307963
Intermediate Similarity	0.7037	NPC121772
Intermediate Similarity	0.7009	NPC472193
Remote Similarity	0.6967	NPC296527
Remote Similarity	0.6934	NPC76748
Remote Similarity	0.693	NPC251090
Remote Similarity	0.693	NPC13880
Remote Similarity	0.692	NPC128084
Remote Similarity	0.6916	NPC477609
Remote Similarity	0.6901	NPC92111
Remote Similarity	0.683	NPC11464
Remote Similarity	0.6828	NPC170114
Remote Similarity	0.6814	NPC477610
Remote Similarity	0.6814	NPC266931
Remote Similarity	0.6804	NPC176538
Remote Similarity	0.6804	NPC315957
Remote Similarity	0.68	NPC208284
Remote Similarity	0.6786	NPC80596
Remote Similarity	0.6784	NPC470549
Remote Similarity	0.6757	NPC285558
Remote Similarity	0.6751	NPC180504
Remote Similarity	0.6727	NPC19872
Remote Similarity	0.6723	NPC477607
Remote Similarity	0.6723	NPC477608
Remote Similarity	0.67	NPC177404
Remote Similarity	0.6699	NPC477888
Remote Similarity	0.6697	NPC222018
Remote Similarity	0.6697	NPC232727
Remote Similarity	0.6697	NPC242209
Remote Similarity	0.6696	NPC193777
Remote Similarity	0.6681	NPC310118
Remote Similarity	0.6667	NPC478074
Remote Similarity	0.6667	NPC193267
Remote Similarity	0.6667	NPC213530
Remote Similarity	0.6651	NPC176127
Remote Similarity	0.6651	NPC131017
Remote Similarity	0.6636	NPC99666
Remote Similarity	0.6623	NPC316981
Remote Similarity	0.6608	NPC123976
Remote Similarity	0.6608	NPC113369
Remote Similarity	0.6608	NPC167860
Remote Similarity	0.6595	NPC292958
Remote Similarity	0.6591	NPC267928
Remote Similarity	0.6591	NPC243834
Remote Similarity	0.6591	NPC70956
Remote Similarity	0.6591	NPC77555
Remote Similarity	0.6589	NPC314002
Remote Similarity	0.6562	NPC475774
Remote Similarity	0.6542	NPC84478
Remote Similarity	0.6542	NPC204717
Remote Similarity	0.654	NPC110151
Remote Similarity	0.6507	NPC246518
Remote Similarity	0.6495	NPC220765
Remote Similarity	0.6491	NPC174672
Remote Similarity	0.6489	NPC162484
Remote Similarity	0.6483	NPC130570
Remote Similarity	0.6481	NPC171171
Remote Similarity	0.6478	NPC48353
Remote Similarity	0.6471	NPC26850
Remote Similarity	0.6468	NPC60621
Remote Similarity	0.6462	NPC184964
Remote Similarity	0.646	NPC476581
Remote Similarity	0.646	NPC36229
Remote Similarity	0.646	NPC16452
Remote Similarity	0.6457	NPC287437
Remote Similarity	0.6455	NPC106937
Remote Similarity	0.6452	NPC46580
Remote Similarity	0.645	NPC162530
Remote Similarity	0.6444	NPC314954
Remote Similarity	0.6444	NPC135887
Remote Similarity	0.6444	NPC199277
Remote Similarity	0.6432	NPC476124
Remote Similarity	0.6432	NPC476121
Remote Similarity	0.6429	NPC329747
Remote Similarity	0.6429	NPC329793
Remote Similarity	0.6419	NPC185782
Remote Similarity	0.6419	NPC201697
Remote Similarity	0.6416	NPC476138
Remote Similarity	0.6416	NPC223427
Remote Similarity	0.6416	NPC245816
Remote Similarity	0.6413	NPC72211
Remote Similarity	0.6407	NPC53069
Remote Similarity	0.6407	NPC296482
Remote Similarity	0.6407	NPC26679
Remote Similarity	0.6407	NPC202605
Remote Similarity	0.6407	NPC202768
Remote Similarity	0.6407	NPC112206
Remote Similarity	0.64	NPC31930
Remote Similarity	0.6395	NPC8022
Remote Similarity	0.6395	NPC470799
Remote Similarity	0.6388	NPC475070
Remote Similarity	0.6383	NPC168209
Remote Similarity	0.6376	NPC82548
Remote Similarity	0.6376	NPC475910
Remote Similarity	0.6372	NPC475112
Remote Similarity	0.6372	NPC291535
Remote Similarity	0.6372	NPC475085
Remote Similarity	0.6372	NPC161887
Remote Similarity	0.6371	NPC243633
Remote Similarity	0.6371	NPC175150
Remote Similarity	0.6371	NPC470501
Remote Similarity	0.636	NPC60006
Remote Similarity	0.636	NPC323345
Remote Similarity	0.636	NPC470164
Remote Similarity	0.6353	NPC216369
Remote Similarity	0.6352	NPC235076
Remote Similarity	0.6351	NPC14651
Remote Similarity	0.6351	NPC121658
Remote Similarity	0.6349	NPC115595
Remote Similarity	0.6336	NPC171409
Remote Similarity	0.6336	NPC96405
Remote Similarity	0.6335	NPC133140
Remote Similarity	0.6335	NPC195268
Remote Similarity	0.6333	NPC157931
Remote Similarity	0.6329	NPC470502
Remote Similarity	0.6326	NPC168486
Remote Similarity	0.6326	NPC222592
Remote Similarity	0.6325	NPC142901
Remote Similarity	0.6324	NPC26872
Remote Similarity	0.6323	NPC70259
Remote Similarity	0.6321	NPC474409
Remote Similarity	0.632	NPC5145
Remote Similarity	0.632	NPC471304
Remote Similarity	0.6318	NPC245348
Remote Similarity	0.6316	NPC264166
Remote Similarity	0.6316	NPC274291
Remote Similarity	0.6316	NPC47059
Remote Similarity	0.6316	NPC118832
Remote Similarity	0.6316	NPC329708
Remote Similarity	0.6316	NPC165349
Remote Similarity	0.6308	NPC96890
Remote Similarity	0.6306	NPC84853
Remote Similarity	0.6304	NPC477111
Remote Similarity	0.6304	NPC287208
Remote Similarity	0.6303	NPC118121
Remote Similarity	0.6303	NPC476518
Remote Similarity	0.6296	NPC469554
Remote Similarity	0.6296	NPC101543
Remote Similarity	0.6295	NPC153042
Remote Similarity	0.6293	NPC242923
Remote Similarity	0.6288	NPC476106
Remote Similarity	0.6288	NPC472111
Remote Similarity	0.6286	NPC295228
Remote Similarity	0.6283	NPC477019
Remote Similarity	0.6283	NPC234197
Remote Similarity	0.6279	NPC42979
Remote Similarity	0.6278	NPC43787
Remote Similarity	0.6278	NPC326634
Remote Similarity	0.6278	NPC205934
Remote Similarity	0.6277	NPC174758
Remote Similarity	0.6276	NPC322482
Remote Similarity	0.6276	NPC167908
Remote Similarity	0.6276	NPC470503
Remote Similarity	0.6273	NPC128751
Remote Similarity	0.6273	NPC472289
Remote Similarity	0.6273	NPC246700
Remote Similarity	0.6271	NPC23614
Remote Similarity	0.6271	NPC100079
Remote Similarity	0.6271	NPC173080
Remote Similarity	0.6266	NPC471603
Remote Similarity	0.6266	NPC473185
Remote Similarity	0.6262	NPC224764
Remote Similarity	0.6261	NPC477167
Remote Similarity	0.6261	NPC324149
Remote Similarity	0.6261	NPC473342
Remote Similarity	0.6261	NPC304187
Remote Similarity	0.6261	NPC477166
Remote Similarity	0.6255	NPC288349
Remote Similarity	0.6255	NPC74969
Remote Similarity	0.6245	NPC56271
Remote Similarity	0.6245	NPC470505
Remote Similarity	0.6245	NPC46451
Remote Similarity	0.6244	NPC106833
Remote Similarity	0.6244	NPC469497
Remote Similarity	0.624	NPC252251
Remote Similarity	0.624	NPC471762
Remote Similarity	0.6239	NPC187558
Remote Similarity	0.6239	NPC476582
Remote Similarity	0.6239	NPC18487
Remote Similarity	0.6239	NPC471080
Remote Similarity	0.6239	NPC4071
Remote Similarity	0.6239	NPC476578
Remote Similarity	0.6239	NPC469592
Remote Similarity	0.6235	NPC30540
Remote Similarity	0.6224	NPC227908
Remote Similarity	0.6222	NPC224928
Remote Similarity	0.6222	NPC156704
Remote Similarity	0.6221	NPC266551
Remote Similarity	0.6221	NPC219963
Remote Similarity	0.6217	NPC477113
Remote Similarity	0.6208	NPC122436
Remote Similarity	0.6208	NPC211416
Remote Similarity	0.6203	NPC96321
Remote Similarity	0.6199	NPC242928
Remote Similarity	0.6197	NPC251160
Remote Similarity	0.6197	NPC94157
Remote Similarity	0.6192	NPC473317

Drug Structure

NPD2763 OpenBabel08211702552D 29 31 0 0 0 0 0 0 0 0999 V2000 -0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 -2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 -3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5522 -2.0704 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 -4.4067 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 -1.4067 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -0.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 -0.4067 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 5.2437 1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 1.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 0.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 1.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 27 1 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 22 2 0 0 0 0 10 20 1 0 0 0 0 11 23 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 24 1 0 0 0 0 16 27 1 0 0 0 0 17 25 1 0 0 0 0 18 23 2 3 0 0 0 18 24 1 0 0 0 0 18 26 1 0 0 0 0 22 25 1 0 0 0 0 24 28 1 0 0 0 0 26 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC011100
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11683556
ChEBI
CAS Number

Drug Properties

Molecular Weight	436.03
ALogP	1.8374
MLogP	2.45
XLogP	4.521
HDA	5
HBD	2
Rotatable Bonds	11
TPSA	71.67
RO5 Violation	0