NPASS drugs

Drug Information

Drug ID:	NPD4316
Drug Name:	Eleclazine
Molecular Formula:	C21H16F3N3O3
Canonical SMILES:	O=C1N(CCOc2c1cc(cc2)c1ccc(cc1)OC(F)(F)F)Cc1ncccn1
Standard InCHI:	InChI=1S/C21H16F3N3O3/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12H,10-11,13H2
Standard InCHIKey:	YNUAEEJQYHYLMS-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4316

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	489
0.1-0.2	2741
0.2-0.3	9695
0.3-0.4	3374
0.4-0.5	11571
0.5-0.6	2650
0.6-0.7	370
0.7-0.8	0
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
Remote Similarity	0.6929	NPC471615
Remote Similarity	0.6914	NPC471762
Remote Similarity	0.689	NPC137353
Remote Similarity	0.688	NPC72905
Remote Similarity	0.688	NPC470020
Remote Similarity	0.6851	NPC242923
Remote Similarity	0.6846	NPC216612
Remote Similarity	0.6818	NPC322482
Remote Similarity	0.6803	NPC257851
Remote Similarity	0.6776	NPC66777
Remote Similarity	0.6773	NPC119134
Remote Similarity	0.6735	NPC157931
Remote Similarity	0.6723	NPC236668
Remote Similarity	0.6722	NPC308906
Remote Similarity	0.6719	NPC75179
Remote Similarity	0.6719	NPC142385
Remote Similarity	0.6708	NPC210434
Remote Similarity	0.6695	NPC146976
Remote Similarity	0.6694	NPC470018
Remote Similarity	0.6694	NPC49547
Remote Similarity	0.6667	NPC74575
Remote Similarity	0.6653	NPC287208
Remote Similarity	0.664	NPC253675
Remote Similarity	0.6627	NPC30540
Remote Similarity	0.6624	NPC174758
Remote Similarity	0.6613	NPC24019
Remote Similarity	0.6613	NPC115595
Remote Similarity	0.6601	NPC471614
Remote Similarity	0.6588	NPC316224
Remote Similarity	0.6584	NPC168209
Remote Similarity	0.6564	NPC56271
Remote Similarity	0.6555	NPC174672
Remote Similarity	0.6546	NPC278525
Remote Similarity	0.6535	NPC477590
Remote Similarity	0.6535	NPC477586
Remote Similarity	0.6535	NPC477585
Remote Similarity	0.6535	NPC477588
Remote Similarity	0.6534	NPC329631
Remote Similarity	0.6532	NPC187145
Remote Similarity	0.6531	NPC198503
Remote Similarity	0.652	NPC160666
Remote Similarity	0.6504	NPC243633
Remote Similarity	0.6504	NPC175150
Remote Similarity	0.6496	NPC166722
Remote Similarity	0.6486	NPC270515
Remote Similarity	0.6482	NPC470017
Remote Similarity	0.648	NPC116622
Remote Similarity	0.6478	NPC471448
Remote Similarity	0.6473	NPC271792
Remote Similarity	0.6468	NPC22481
Remote Similarity	0.6461	NPC62995
Remote Similarity	0.6461	NPC274982
Remote Similarity	0.6457	NPC472061
Remote Similarity	0.6457	NPC470022
Remote Similarity	0.6454	NPC260434
Remote Similarity	0.6449	NPC17565
Remote Similarity	0.6448	NPC161801
Remote Similarity	0.6444	NPC82548
Remote Similarity	0.6443	NPC90875
Remote Similarity	0.6439	NPC63109
Remote Similarity	0.6434	NPC208522
Remote Similarity	0.6431	NPC101350
Remote Similarity	0.6429	NPC471004
Remote Similarity	0.6429	NPC196718
Remote Similarity	0.6429	NPC233334
Remote Similarity	0.6423	NPC323969
Remote Similarity	0.6422	NPC198401
Remote Similarity	0.6417	NPC108342
Remote Similarity	0.6411	NPC122436
Remote Similarity	0.6411	NPC65277
Remote Similarity	0.641	NPC127085
Remote Similarity	0.6407	NPC56170
Remote Similarity	0.6405	NPC264176
Remote Similarity	0.6402	NPC243850
Remote Similarity	0.6402	NPC193238
Remote Similarity	0.6398	NPC51854
Remote Similarity	0.6392	NPC235685
Remote Similarity	0.6392	NPC189903
Remote Similarity	0.6392	NPC182907
Remote Similarity	0.639	NPC269367
Remote Similarity	0.6387	NPC289086
Remote Similarity	0.6382	NPC48317
Remote Similarity	0.6379	NPC198673
Remote Similarity	0.6372	NPC144114
Remote Similarity	0.6364	NPC102593
Remote Similarity	0.6364	NPC303374
Remote Similarity	0.6364	NPC472435
Remote Similarity	0.636	NPC9729
Remote Similarity	0.6352	NPC280638
Remote Similarity	0.634	NPC168911
Remote Similarity	0.6339	NPC141053
Remote Similarity	0.6337	NPC310211
Remote Similarity	0.6337	NPC308137
Remote Similarity	0.6337	NPC471603
Remote Similarity	0.6336	NPC133140
Remote Similarity	0.6336	NPC195268
Remote Similarity	0.6332	NPC477806
Remote Similarity	0.6332	NPC477795
Remote Similarity	0.6332	NPC477805
Remote Similarity	0.6332	NPC477796
Remote Similarity	0.6328	NPC477589
Remote Similarity	0.6328	NPC477587
Remote Similarity	0.6325	NPC473053
Remote Similarity	0.6318	NPC16452
Remote Similarity	0.6318	NPC210296
Remote Similarity	0.6318	NPC327592
Remote Similarity	0.6318	NPC476581
Remote Similarity	0.6318	NPC99891
Remote Similarity	0.6318	NPC36229
Remote Similarity	0.6316	NPC298436
Remote Similarity	0.6308	NPC471013
Remote Similarity	0.6308	NPC148896
Remote Similarity	0.6308	NPC180668
Remote Similarity	0.6305	NPC220851
Remote Similarity	0.6298	NPC63971
Remote Similarity	0.6298	NPC91868
Remote Similarity	0.6292	NPC317373
Remote Similarity	0.6292	NPC472436
Remote Similarity	0.629	NPC150239
Remote Similarity	0.629	NPC128115
Remote Similarity	0.6287	NPC470279
Remote Similarity	0.6286	NPC16066
Remote Similarity	0.6286	NPC50511
Remote Similarity	0.6282	NPC146724
Remote Similarity	0.6275	NPC473041
Remote Similarity	0.6275	NPC220852
Remote Similarity	0.6274	NPC472031
Remote Similarity	0.6274	NPC472066
Remote Similarity	0.6274	NPC472067
Remote Similarity	0.6274	NPC10904
Remote Similarity	0.6271	NPC239954
Remote Similarity	0.6269	NPC15406
Remote Similarity	0.6265	NPC285343
Remote Similarity	0.6264	NPC314882
Remote Similarity	0.6259	NPC132385
Remote Similarity	0.6255	NPC290689
Remote Similarity	0.6245	NPC194740
Remote Similarity	0.6245	NPC472434
Remote Similarity	0.6245	NPC124313
Remote Similarity	0.6245	NPC246381
Remote Similarity	0.6245	NPC123395
Remote Similarity	0.6241	NPC478045
Remote Similarity	0.6235	NPC169402
Remote Similarity	0.6235	NPC305984
Remote Similarity	0.6234	NPC295898
Remote Similarity	0.6231	NPC84164
Remote Similarity	0.6231	NPC207283
Remote Similarity	0.623	NPC146418
Remote Similarity	0.623	NPC319232
Remote Similarity	0.623	NPC24370
Remote Similarity	0.6229	NPC267928
Remote Similarity	0.6225	NPC469439
Remote Similarity	0.622	NPC237740
Remote Similarity	0.622	NPC50562
Remote Similarity	0.622	NPC116238
Remote Similarity	0.621	NPC131885
Remote Similarity	0.621	NPC247803
Remote Similarity	0.621	NPC473822
Remote Similarity	0.621	NPC46561
Remote Similarity	0.6204	NPC318299
Remote Similarity	0.6203	NPC471015
Remote Similarity	0.6202	NPC184680
Remote Similarity	0.6196	NPC477112
Remote Similarity	0.6194	NPC258048
Remote Similarity	0.6194	NPC67658
Remote Similarity	0.6192	NPC31930
Remote Similarity	0.619	NPC473449
Remote Similarity	0.619	NPC97746
Remote Similarity	0.6189	NPC133609
Remote Similarity	0.6189	NPC471304
Remote Similarity	0.6189	NPC67401
Remote Similarity	0.6185	NPC315804
Remote Similarity	0.6185	NPC313804
Remote Similarity	0.6183	NPC210256
Remote Similarity	0.6179	NPC317752
Remote Similarity	0.6178	NPC470785
Remote Similarity	0.6178	NPC474183
Remote Similarity	0.6176	NPC4071
Remote Similarity	0.6176	NPC476578
Remote Similarity	0.6176	NPC476582
Remote Similarity	0.6176	NPC287437
Remote Similarity	0.6172	NPC473186
Remote Similarity	0.6171	NPC74619
Remote Similarity	0.6171	NPC150447
Remote Similarity	0.6171	NPC471178
Remote Similarity	0.617	NPC289786
Remote Similarity	0.617	NPC103230
Remote Similarity	0.6169	NPC295452
Remote Similarity	0.6169	NPC12100
Remote Similarity	0.6169	NPC171393
Remote Similarity	0.6164	NPC254762
Remote Similarity	0.6163	NPC477549
Remote Similarity	0.616	NPC472099
Remote Similarity	0.616	NPC107123
Remote Similarity	0.616	NPC475533
Remote Similarity	0.6157	NPC470474
Remote Similarity	0.6154	NPC471177
Remote Similarity	0.6154	NPC59779
Remote Similarity	0.6154	NPC315467
Remote Similarity	0.6154	NPC124542

Drug Structure

NPD4316 OpenBabel08211705262D 30 33 0 0 0 0 0 0 0 0999 V2000 3.5900 0.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2209 -0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3548 1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 -1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0869 0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2209 1.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6228 -1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9665 -0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2246 1.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6228 0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 0.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3548 0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 -0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0869 1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7568 -0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7568 -1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6123 0.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9529 2.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4529 3.4651 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.9529 2.5990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0869 3.0990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9777 -0.2981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2358 1.4146 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 -1.1974 1.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -2.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9529 1.5990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 14 2 0 0 0 0 3 6 2 0 0 0 0 3 14 1 0 0 0 0 4 7 2 0 0 0 0 4 15 1 0 0 0 0 5 16 2 0 0 0 0 6 16 1 0 0 0 0 7 18 1 0 0 0 0 8 25 1 0 0 0 0 9 26 2 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 29 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 29 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 20 28 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003557
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71183216
ChEBI
CAS Number

Drug Properties

Molecular Weight	415.11
ALogP	1.3304
MLogP	2.78
XLogP	4.873
HDA	4
HBD	0
Rotatable Bonds	8
TPSA	64.55
RO5 Violation	0