NPASS drugs

Drug Information

Drug ID:	NPD3825
Drug Name:	Idalopirdine
Molecular Formula:	C20H19F5N2O
Canonical SMILES:	Fc1ccc2c(c1)[nH]cc2CCNCc1cccc(c1)OCC(C(F)F)(F)F
Standard InCHI:	InChI=1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2
Standard InCHIKey:	YBAWYTYNMZWMMJ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3825

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	3128
0.2-0.3	9609
0.3-0.4	5877
0.4-0.5	8464
0.5-0.6	1904
0.6-0.7	1067
0.7-0.8	356
0.8-0.85	22
0.85-0.9	5
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	0.8901	NPC76748
High Similarity	0.8852	NPC92111
High Similarity	0.8846	NPC296527
High Similarity	0.8757	NPC307963
High Similarity	0.8564	NPC251090
Intermediate Similarity	0.8482	NPC176538
Intermediate Similarity	0.8342	NPC266931
Intermediate Similarity	0.8333	NPC208284
Intermediate Similarity	0.8308	NPC285558
Intermediate Similarity	0.8307	NPC99666
Intermediate Similarity	0.8274	NPC476465
Intermediate Similarity	0.8272	NPC13880
Intermediate Similarity	0.827	NPC176127
Intermediate Similarity	0.8196	NPC19872
Intermediate Similarity	0.8172	NPC220765
Intermediate Similarity	0.8163	NPC476138
Intermediate Similarity	0.8163	NPC245816
Intermediate Similarity	0.8154	NPC232727
Intermediate Similarity	0.8138	NPC171171
Intermediate Similarity	0.8128	NPC204717
Intermediate Similarity	0.8119	NPC470549
Intermediate Similarity	0.8085	NPC314002
Intermediate Similarity	0.8079	NPC170114
Intermediate Similarity	0.8041	NPC77555
Intermediate Similarity	0.802	NPC26679
Intermediate Similarity	0.801	NPC123976
Intermediate Similarity	0.801	NPC167860
Intermediate Similarity	0.798	NPC476287
Intermediate Similarity	0.7957	NPC184964
Intermediate Similarity	0.7937	NPC84478
Intermediate Similarity	0.7931	NPC316981
Intermediate Similarity	0.7921	NPC11464
Intermediate Similarity	0.7919	NPC329793
Intermediate Similarity	0.7919	NPC121772
Intermediate Similarity	0.7889	NPC475774
Intermediate Similarity	0.7889	NPC162484
Intermediate Similarity	0.7871	NPC185782
Intermediate Similarity	0.7865	NPC242928
Intermediate Similarity	0.785	NPC180504
Intermediate Similarity	0.7835	NPC324149
Intermediate Similarity	0.7828	NPC315957
Intermediate Similarity	0.7817	NPC72211
Intermediate Similarity	0.7812	NPC46580
Intermediate Similarity	0.7806	NPC70259
Intermediate Similarity	0.7788	NPC213530
Intermediate Similarity	0.7788	NPC193267
Intermediate Similarity	0.7766	NPC156704
Intermediate Similarity	0.7761	NPC475070
Intermediate Similarity	0.776	NPC102423
Intermediate Similarity	0.7756	NPC94157
Intermediate Similarity	0.7755	NPC205934
Intermediate Similarity	0.7755	NPC43787
Intermediate Similarity	0.7755	NPC131017
Intermediate Similarity	0.7749	NPC284678
Intermediate Similarity	0.7747	NPC131718
Intermediate Similarity	0.7745	NPC5145
Intermediate Similarity	0.7739	NPC234197
Intermediate Similarity	0.7739	NPC329747
Intermediate Similarity	0.7737	NPC474798
Intermediate Similarity	0.7729	NPC288349
Intermediate Similarity	0.7721	NPC469554
Intermediate Similarity	0.7714	NPC310118
Intermediate Similarity	0.7711	NPC223427
Intermediate Similarity	0.7677	NPC267928
Intermediate Similarity	0.7663	NPC311276
Intermediate Similarity	0.7659	NPC471304
Intermediate Similarity	0.7653	NPC133140
Intermediate Similarity	0.7653	NPC195268
Intermediate Similarity	0.7644	NPC8022
Intermediate Similarity	0.7644	NPC470799
Intermediate Similarity	0.7639	NPC101543
Intermediate Similarity	0.7619	NPC224764
Intermediate Similarity	0.7617	NPC110151
Intermediate Similarity	0.7614	NPC475190
Intermediate Similarity	0.7614	NPC106937
Intermediate Similarity	0.7612	NPC267423
Intermediate Similarity	0.761	NPC201697
Intermediate Similarity	0.7606	NPC313791
Intermediate Similarity	0.76	NPC128823
Intermediate Similarity	0.7588	NPC70956
Intermediate Similarity	0.7588	NPC243834
Intermediate Similarity	0.7586	NPC264166
Intermediate Similarity	0.7586	NPC274291
Intermediate Similarity	0.7586	NPC470500
Intermediate Similarity	0.7586	NPC165349
Intermediate Similarity	0.7586	NPC329708
Intermediate Similarity	0.7586	NPC47059
Intermediate Similarity	0.7586	NPC118832
Intermediate Similarity	0.7583	NPC132642
Intermediate Similarity	0.7582	NPC469785
Intermediate Similarity	0.7579	NPC96890
Intermediate Similarity	0.7574	NPC475112
Intermediate Similarity	0.7574	NPC291535
Intermediate Similarity	0.7574	NPC475085
Intermediate Similarity	0.7562	NPC315491
Intermediate Similarity	0.7562	NPC45459
Intermediate Similarity	0.7561	NPC82548
Intermediate Similarity	0.755	NPC192315
Intermediate Similarity	0.7549	NPC476106
Intermediate Similarity	0.7548	NPC477610
Intermediate Similarity	0.7547	NPC60621
Intermediate Similarity	0.7541	NPC469762
Intermediate Similarity	0.7541	NPC26850
Intermediate Similarity	0.7539	NPC42979
Intermediate Similarity	0.7538	NPC242209
Intermediate Similarity	0.7536	NPC292958
Intermediate Similarity	0.7534	NPC295228
Intermediate Similarity	0.7525	NPC84853
Intermediate Similarity	0.7525	NPC476044
Intermediate Similarity	0.7512	NPC287437
Intermediate Similarity	0.7512	NPC476578
Intermediate Similarity	0.7512	NPC193777
Intermediate Similarity	0.7512	NPC476582
Intermediate Similarity	0.7512	NPC4071
Intermediate Similarity	0.7512	NPC476167
Intermediate Similarity	0.75	NPC230869
Intermediate Similarity	0.75	NPC92796
Intermediate Similarity	0.75	NPC314954
Intermediate Similarity	0.75	NPC32771
Intermediate Similarity	0.75	NPC135141
Intermediate Similarity	0.75	NPC48353
Intermediate Similarity	0.7488	NPC135887
Intermediate Similarity	0.7488	NPC199277
Intermediate Similarity	0.7477	NPC196718
Intermediate Similarity	0.7476	NPC475910
Intermediate Similarity	0.7475	NPC213308
Intermediate Similarity	0.7475	NPC477019
Intermediate Similarity	0.7474	NPC312872
Intermediate Similarity	0.7473	NPC469760
Intermediate Similarity	0.7473	NPC469786
Intermediate Similarity	0.7473	NPC25008
Intermediate Similarity	0.7473	NPC73952
Intermediate Similarity	0.7473	NPC259644
Intermediate Similarity	0.7473	NPC469765
Intermediate Similarity	0.7473	NPC26872
Intermediate Similarity	0.7473	NPC469763
Intermediate Similarity	0.7466	NPC11408
Intermediate Similarity	0.7464	NPC478074
Intermediate Similarity	0.7463	NPC45190
Intermediate Similarity	0.7459	NPC24678
Intermediate Similarity	0.7459	NPC105818
Intermediate Similarity	0.7448	NPC88363
Intermediate Similarity	0.7447	NPC63751
Intermediate Similarity	0.7447	NPC201700
Intermediate Similarity	0.744	NPC473181
Intermediate Similarity	0.7432	NPC70922
Intermediate Similarity	0.7432	NPC75540
Intermediate Similarity	0.7432	NPC80597
Intermediate Similarity	0.7432	NPC211572
Intermediate Similarity	0.7432	NPC212376
Intermediate Similarity	0.7431	NPC475253
Intermediate Similarity	0.743	NPC280272
Intermediate Similarity	0.743	NPC159856
Intermediate Similarity	0.7427	NPC313189
Intermediate Similarity	0.7427	NPC88008
Intermediate Similarity	0.7423	NPC48938
Intermediate Similarity	0.7419	NPC177404
Intermediate Similarity	0.7418	NPC477533
Intermediate Similarity	0.7415	NPC16452
Intermediate Similarity	0.7415	NPC470930
Intermediate Similarity	0.7415	NPC36229
Intermediate Similarity	0.7415	NPC476581
Intermediate Similarity	0.7406	NPC477609
Intermediate Similarity	0.7406	NPC96321
Intermediate Similarity	0.7404	NPC290689
Intermediate Similarity	0.7404	NPC199667
Intermediate Similarity	0.74	NPC326634
Intermediate Similarity	0.7399	NPC217554
Intermediate Similarity	0.7397	NPC102593
Intermediate Similarity	0.7396	NPC151939
Intermediate Similarity	0.7395	NPC122436
Intermediate Similarity	0.7381	NPC471080
Intermediate Similarity	0.7381	NPC469592
Intermediate Similarity	0.738	NPC40779
Intermediate Similarity	0.7379	NPC472111
Intermediate Similarity	0.7379	NPC300156
Intermediate Similarity	0.7378	NPC284141
Intermediate Similarity	0.7371	NPC206201
Intermediate Similarity	0.7363	NPC222018
Intermediate Similarity	0.7358	NPC476041
Intermediate Similarity	0.7358	NPC304926
Intermediate Similarity	0.7343	NPC135549
Intermediate Similarity	0.7336	NPC472099
Intermediate Similarity	0.7333	NPC296482
Intermediate Similarity	0.7333	NPC202768
Intermediate Similarity	0.7333	NPC53069
Intermediate Similarity	0.7333	NPC473180
Intermediate Similarity	0.7333	NPC314372
Intermediate Similarity	0.733	NPC474409
Intermediate Similarity	0.7327	NPC153467
Intermediate Similarity	0.7323	NPC246700
Intermediate Similarity	0.7323	NPC128751
Intermediate Similarity	0.732	NPC300688
Intermediate Similarity	0.7318	NPC190296
Intermediate Similarity	0.731	NPC204385
Intermediate Similarity	0.7309	NPC101350
Intermediate Similarity	0.7308	NPC287208
Intermediate Similarity	0.7308	NPC171787
Intermediate Similarity	0.7304	NPC249040
Intermediate Similarity	0.7303	NPC469780

Drug Structure

NPD3825 OpenBabel08211704332D 30 32 0 0 0 0 0 0 0 0999 V2000 -5.2509 0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 1.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9418 0.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 0.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 2.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3238 -1.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 1.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9637 -0.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6839 -3.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0148 -2.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -0.1910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6621 -3.3761 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3749 -4.5350 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2716 -3.5100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0637 -2.5318 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9563 2.0339 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 -3.6547 -1.1466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 1.0828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 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 13 1 0 0 0 0 3 16 2 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 26 1 0 0 0 0 8 13 2 0 0 0 0 8 16 1 0 0 0 0 9 15 2 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 11 14 2 0 0 0 0 11 27 1 0 0 0 0 12 20 1 0 0 0 0 12 28 1 0 0 0 0 14 17 1 0 0 0 0 15 21 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001976
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	21071390
ChEBI
CAS Number

Drug Properties

Molecular Weight	398.14
ALogP	0.8706
MLogP	2.78
XLogP	5.48
HDA	2
HBD	2
Rotatable Bonds	14
TPSA	37.05
RO5 Violation	1