NPASS drugs

Drug Information

Drug ID:	NPD3824
Drug Name:	RO-4987655
Molecular Formula:	C20H19F3IN3O5
Canonical SMILES:	OCCON=C(c1cc(CN2OCCCC2=O)c(c(c1Nc1ccc(cc1F)I)F)F)O
Standard InCHI:	InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30)
Standard InCHIKey:	FIMYFEGKMOCQKT-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3824

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	181
0.1-0.2	1203
0.2-0.3	8062
0.3-0.4	9868
0.4-0.5	8013
0.5-0.6	3227
0.6-0.7	335
0.7-0.8	1
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	0.7135	NPC471742
Remote Similarity	0.6919	NPC254798
Remote Similarity	0.6898	NPC477159
Remote Similarity	0.689	NPC476685
Remote Similarity	0.689	NPC476687
Remote Similarity	0.689	NPC476689
Remote Similarity	0.6758	NPC182131
Remote Similarity	0.672	NPC471743
Remote Similarity	0.672	NPC129624
Remote Similarity	0.6685	NPC176983
Remote Similarity	0.6685	NPC85651
Remote Similarity	0.6632	NPC470317
Remote Similarity	0.6609	NPC472242
Remote Similarity	0.6607	NPC184437
Remote Similarity	0.6576	NPC278887
Remote Similarity	0.6562	NPC133591
Remote Similarity	0.6561	NPC270009
Remote Similarity	0.6546	NPC284706
Remote Similarity	0.6538	NPC309531
Remote Similarity	0.6538	NPC472102
Remote Similarity	0.6536	NPC471132
Remote Similarity	0.6528	NPC38823
Remote Similarity	0.6528	NPC291759
Remote Similarity	0.6528	NPC207033
Remote Similarity	0.6513	NPC313293
Remote Similarity	0.6512	NPC242933
Remote Similarity	0.651	NPC470003
Remote Similarity	0.651	NPC245741
Remote Similarity	0.6509	NPC474473
Remote Similarity	0.6506	NPC259098
Remote Similarity	0.6506	NPC197680
Remote Similarity	0.6503	NPC88970
Remote Similarity	0.6503	NPC476231
Remote Similarity	0.6503	NPC133470
Remote Similarity	0.6503	NPC191863
Remote Similarity	0.6503	NPC286871
Remote Similarity	0.6503	NPC289776
Remote Similarity	0.6491	NPC287358
Remote Similarity	0.6477	NPC264589
Remote Similarity	0.6474	NPC472443
Remote Similarity	0.6474	NPC475094
Remote Similarity	0.6468	NPC470497
Remote Similarity	0.6467	NPC476118
Remote Similarity	0.6467	NPC189116
Remote Similarity	0.6464	NPC29285
Remote Similarity	0.6461	NPC318086
Remote Similarity	0.6457	NPC472103
Remote Similarity	0.6452	NPC317430
Remote Similarity	0.6437	NPC472241
Remote Similarity	0.6436	NPC34508
Remote Similarity	0.6432	NPC471130
Remote Similarity	0.6429	NPC37584
Remote Similarity	0.6425	NPC475763
Remote Similarity	0.6413	NPC472117
Remote Similarity	0.6406	NPC475962
Remote Similarity	0.6406	NPC314394
Remote Similarity	0.6404	NPC237649
Remote Similarity	0.6404	NPC300596
Remote Similarity	0.6402	NPC189812
Remote Similarity	0.6402	NPC329688
Remote Similarity	0.6393	NPC471122
Remote Similarity	0.6383	NPC158129
Remote Similarity	0.6379	NPC22082
Remote Similarity	0.6379	NPC186284
Remote Similarity	0.6379	NPC43477
Remote Similarity	0.6378	NPC139506
Remote Similarity	0.6378	NPC292143
Remote Similarity	0.6377	NPC477160
Remote Similarity	0.6373	NPC472444
Remote Similarity	0.6373	NPC19679
Remote Similarity	0.6369	NPC288445
Remote Similarity	0.6368	NPC102008
Remote Similarity	0.6359	NPC320064
Remote Similarity	0.6359	NPC282092
Remote Similarity	0.6344	NPC471124
Remote Similarity	0.6337	NPC32200
Remote Similarity	0.633	NPC126481
Remote Similarity	0.633	NPC469915
Remote Similarity	0.6324	NPC472121
Remote Similarity	0.6324	NPC471436
Remote Similarity	0.6322	NPC472243
Remote Similarity	0.6316	NPC253476
Remote Similarity	0.6316	NPC13367
Remote Similarity	0.6313	NPC242000
Remote Similarity	0.6308	NPC473189
Remote Similarity	0.6307	NPC308197
Remote Similarity	0.6304	NPC36495
Remote Similarity	0.63	NPC230313
Remote Similarity	0.629	NPC102423
Remote Similarity	0.629	NPC313757
Remote Similarity	0.6287	NPC470499
Remote Similarity	0.6287	NPC250476
Remote Similarity	0.6282	NPC302790
Remote Similarity	0.6277	NPC33507
Remote Similarity	0.6272	NPC226662
Remote Similarity	0.627	NPC68650
Remote Similarity	0.627	NPC143457
Remote Similarity	0.6268	NPC234999
Remote Similarity	0.6263	NPC259545
Remote Similarity	0.6262	NPC14339
Remote Similarity	0.6256	NPC192674
Remote Similarity	0.625	NPC45850
Remote Similarity	0.625	NPC211525
Remote Similarity	0.625	NPC153694
Remote Similarity	0.6238	NPC475559
Remote Similarity	0.6237	NPC472101
Remote Similarity	0.6237	NPC472120
Remote Similarity	0.6237	NPC192270
Remote Similarity	0.6235	NPC231382
Remote Similarity	0.6231	NPC129909
Remote Similarity	0.623	NPC472586
Remote Similarity	0.623	NPC470548
Remote Similarity	0.6225	NPC249040
Remote Similarity	0.6223	NPC472115
Remote Similarity	0.6223	NPC472114
Remote Similarity	0.622	NPC477548
Remote Similarity	0.6218	NPC232340
Remote Similarity	0.6211	NPC318183
Remote Similarity	0.6203	NPC113056
Remote Similarity	0.6203	NPC138293
Remote Similarity	0.6202	NPC471155
Remote Similarity	0.6201	NPC146370
Remote Similarity	0.6198	NPC56618
Remote Similarity	0.6198	NPC203754
Remote Similarity	0.6198	NPC150048
Remote Similarity	0.6197	NPC469928
Remote Similarity	0.6196	NPC141353
Remote Similarity	0.6195	NPC472330
Remote Similarity	0.6195	NPC472329
Remote Similarity	0.6195	NPC471944
Remote Similarity	0.6193	NPC90415
Remote Similarity	0.619	NPC470971
Remote Similarity	0.6186	NPC478032
Remote Similarity	0.6183	NPC27904
Remote Similarity	0.6183	NPC131718
Remote Similarity	0.6181	NPC329858
Remote Similarity	0.6181	NPC105055
Remote Similarity	0.6181	NPC22689
Remote Similarity	0.6181	NPC474059
Remote Similarity	0.6181	NPC95783
Remote Similarity	0.6179	NPC471741
Remote Similarity	0.6179	NPC316181
Remote Similarity	0.6179	NPC74562
Remote Similarity	0.6179	NPC151781
Remote Similarity	0.6178	NPC313791
Remote Similarity	0.6178	NPC472123
Remote Similarity	0.6173	NPC147957
Remote Similarity	0.6173	NPC165495
Remote Similarity	0.6172	NPC270241
Remote Similarity	0.617	NPC472106
Remote Similarity	0.6162	NPC61013
Remote Similarity	0.6158	NPC302548
Remote Similarity	0.6154	NPC225400
Remote Similarity	0.615	NPC253667
Remote Similarity	0.615	NPC117244
Remote Similarity	0.615	NPC473763
Remote Similarity	0.615	NPC35510
Remote Similarity	0.615	NPC16667
Remote Similarity	0.6146	NPC475097
Remote Similarity	0.614	NPC314098
Remote Similarity	0.6139	NPC243626
Remote Similarity	0.6138	NPC279527
Remote Similarity	0.6138	NPC214960
Remote Similarity	0.6136	NPC243162
Remote Similarity	0.6134	NPC218594
Remote Similarity	0.6134	NPC99043
Remote Similarity	0.6132	NPC475778
Remote Similarity	0.6131	NPC175474
Remote Similarity	0.6131	NPC46413
Remote Similarity	0.613	NPC107836
Remote Similarity	0.6129	NPC291359
Remote Similarity	0.6129	NPC310403
Remote Similarity	0.6129	NPC263709
Remote Similarity	0.6129	NPC84508
Remote Similarity	0.6129	NPC63210
Remote Similarity	0.6129	NPC243673
Remote Similarity	0.6129	NPC148468
Remote Similarity	0.6129	NPC97380
Remote Similarity	0.6124	NPC470786
Remote Similarity	0.6124	NPC270918
Remote Similarity	0.6124	NPC472538
Remote Similarity	0.6124	NPC244741
Remote Similarity	0.6122	NPC48938
Remote Similarity	0.6122	NPC471785
Remote Similarity	0.6121	NPC477110
Remote Similarity	0.6121	NPC330009
Remote Similarity	0.6119	NPC473004
Remote Similarity	0.6117	NPC159319
Remote Similarity	0.6117	NPC204867
Remote Similarity	0.6117	NPC300183
Remote Similarity	0.6114	NPC134586
Remote Similarity	0.6111	NPC262725
Remote Similarity	0.6111	NPC472100
Remote Similarity	0.6108	NPC472540
Remote Similarity	0.6108	NPC472539
Remote Similarity	0.6108	NPC470787
Remote Similarity	0.6106	NPC470784
Remote Similarity	0.6103	NPC15840
Remote Similarity	0.61	NPC473008
Remote Similarity	0.61	NPC471196

Drug Structure

NPD3824 OpenBabel08211704332D 35 37 0 0 0 0 0 0 0 0999 V2000 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.0000 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 3.4641 5.0000 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 7.7942 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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 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 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 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 3.4641 -0.0000 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 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 6.9282 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 6 32 1 0 0 0 0 7 31 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 17 1 0 0 0 0 12 24 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 25 1 0 0 0 0 16 27 1 0 0 0 0 16 29 2 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 25 1 0 0 0 0 20 26 2 3 0 0 0 20 30 1 0 0 0 0 25 33 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 34 1 0 0 0 0 30 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011180
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	565.03
ALogP	0.7471
MLogP	2.34
XLogP	4.012
HDA	4
HBD	3
Rotatable Bonds	14
TPSA	103.62
RO5 Violation	0