NPASS drugs

Drug Information

Drug ID:	NPD5060
Drug Name:	RX-01-423
Molecular Formula:	C22H25F2N3O3
Canonical SMILES:	FCCCNCc1ccc(cc1)c1ccc(cc1F)N1C[C@@H](OC1=O)CN=C(O)C
Standard InCHI:	InChI=1S/C22H25F2N3O3/c1-15(28)26-13-19-14-27(22(29)30-19)18-7-8-20(21(24)11-18)17-5-3-16(4-6-17)12-25-10-2-9-23/h3-8,11,19,25H,2,9-10,12-14H2,1H3,(H,26,28)/t19-/m0/s1
Standard InCHIKey:	IBXDWOGXZNFARB-IBGZPJMESA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5060

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	100
0.1-0.2	1095
0.2-0.3	8797
0.3-0.4	14360
0.4-0.5	3829
0.5-0.6	2283
0.6-0.7	425
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	0.7078	NPC287358
Remote Similarity	0.6821	NPC476950
Remote Similarity	0.6786	NPC68650
Remote Similarity	0.673	NPC22082
Remote Similarity	0.673	NPC186284
Remote Similarity	0.6728	NPC264589
Remote Similarity	0.6686	NPC309531
Remote Similarity	0.6686	NPC472102
Remote Similarity	0.6667	NPC104345
Remote Similarity	0.6667	NPC328683
Remote Similarity	0.6667	NPC283130
Remote Similarity	0.6667	NPC285622
Remote Similarity	0.6644	NPC475915
Remote Similarity	0.6626	NPC470440
Remote Similarity	0.6608	NPC311276
Remote Similarity	0.6605	NPC311330
Remote Similarity	0.6585	NPC212799
Remote Similarity	0.6577	NPC316582
Remote Similarity	0.6566	NPC314223
Remote Similarity	0.6548	NPC38736
Remote Similarity	0.6548	NPC470507
Remote Similarity	0.6536	NPC322433
Remote Similarity	0.6534	NPC189812
Remote Similarity	0.6534	NPC329688
Remote Similarity	0.6533	NPC314192
Remote Similarity	0.6516	NPC472245
Remote Similarity	0.6512	NPC271734
Remote Similarity	0.6506	NPC473329
Remote Similarity	0.6506	NPC124005
Remote Similarity	0.6506	NPC37548
Remote Similarity	0.6503	NPC472103
Remote Similarity	0.6494	NPC145754
Remote Similarity	0.6491	NPC473320
Remote Similarity	0.6477	NPC34508
Remote Similarity	0.6475	NPC291610
Remote Similarity	0.6471	NPC299594
Remote Similarity	0.6467	NPC475763
Remote Similarity	0.6463	NPC242556
Remote Similarity	0.6461	NPC68354
Remote Similarity	0.646	NPC130251
Remote Similarity	0.6456	NPC313352
Remote Similarity	0.6452	NPC150863
Remote Similarity	0.645	NPC471458
Remote Similarity	0.6446	NPC109787
Remote Similarity	0.6443	NPC228515
Remote Similarity	0.6437	NPC470509
Remote Similarity	0.6425	NPC11126
Remote Similarity	0.6424	NPC314372
Remote Similarity	0.642	NPC301760
Remote Similarity	0.6416	NPC40779
Remote Similarity	0.641	NPC478158
Remote Similarity	0.6409	NPC256288
Remote Similarity	0.6402	NPC190296
Remote Similarity	0.6402	NPC314186
Remote Similarity	0.64	NPC226143
Remote Similarity	0.6393	NPC94752
Remote Similarity	0.6391	NPC200214
Remote Similarity	0.6389	NPC91179
Remote Similarity	0.6387	NPC478079
Remote Similarity	0.638	NPC59084
Remote Similarity	0.6376	NPC192209
Remote Similarity	0.6376	NPC313449
Remote Similarity	0.6374	NPC2933
Remote Similarity	0.6374	NPC228835
Remote Similarity	0.6374	NPC469762
Remote Similarity	0.6369	NPC105818
Remote Similarity	0.6369	NPC24678
Remote Similarity	0.6364	NPC434
Remote Similarity	0.6358	NPC16667
Remote Similarity	0.6358	NPC472120
Remote Similarity	0.6358	NPC85651
Remote Similarity	0.6358	NPC282339
Remote Similarity	0.6358	NPC243162
Remote Similarity	0.6358	NPC99632
Remote Similarity	0.6358	NPC472101
Remote Similarity	0.6352	NPC162417
Remote Similarity	0.6352	NPC316104
Remote Similarity	0.6348	NPC275305
Remote Similarity	0.6348	NPC37423
Remote Similarity	0.6344	NPC243716
Remote Similarity	0.6343	NPC279527
Remote Similarity	0.6343	NPC214960
Remote Similarity	0.6341	NPC63157
Remote Similarity	0.6341	NPC473868
Remote Similarity	0.6339	NPC259626
Remote Similarity	0.6339	NPC307396
Remote Similarity	0.6333	NPC176199
Remote Similarity	0.6333	NPC215795
Remote Similarity	0.6333	NPC475094
Remote Similarity	0.6333	NPC270009
Remote Similarity	0.6328	NPC470498
Remote Similarity	0.6328	NPC355
Remote Similarity	0.6328	NPC6982
Remote Similarity	0.6327	NPC187036
Remote Similarity	0.6325	NPC324445
Remote Similarity	0.6322	NPC472587
Remote Similarity	0.6319	NPC104483
Remote Similarity	0.6319	NPC472109
Remote Similarity	0.6319	NPC19679
Remote Similarity	0.6319	NPC472110
Remote Similarity	0.6316	NPC184476
Remote Similarity	0.6316	NPC285469
Remote Similarity	0.6316	NPC469785
Remote Similarity	0.631	NPC187951
Remote Similarity	0.6309	NPC313673
Remote Similarity	0.6306	NPC314431
Remote Similarity	0.6306	NPC280807
Remote Similarity	0.6304	NPC473615
Remote Similarity	0.6298	NPC469896
Remote Similarity	0.6294	NPC469760
Remote Similarity	0.6294	NPC469765
Remote Similarity	0.6294	NPC259644
Remote Similarity	0.6294	NPC469763
Remote Similarity	0.6294	NPC469786
Remote Similarity	0.6294	NPC73952
Remote Similarity	0.6294	NPC25008
Remote Similarity	0.629	NPC473298
Remote Similarity	0.6287	NPC129042
Remote Similarity	0.628	NPC472241
Remote Similarity	0.628	NPC2949
Remote Similarity	0.6279	NPC61013
Remote Similarity	0.6279	NPC123241
Remote Similarity	0.6278	NPC151939
Remote Similarity	0.6273	NPC198988
Remote Similarity	0.6272	NPC206592
Remote Similarity	0.6272	NPC154602
Remote Similarity	0.6272	NPC33421
Remote Similarity	0.6272	NPC243756
Remote Similarity	0.6271	NPC194411
Remote Similarity	0.627	NPC229484
Remote Similarity	0.6264	NPC176983
Remote Similarity	0.6264	NPC293458
Remote Similarity	0.6264	NPC286871
Remote Similarity	0.6264	NPC476231
Remote Similarity	0.6264	NPC233936
Remote Similarity	0.6264	NPC192270
Remote Similarity	0.6263	NPC229332
Remote Similarity	0.6258	NPC315051
Remote Similarity	0.6258	NPC472244
Remote Similarity	0.6258	NPC470343
Remote Similarity	0.6257	NPC70922
Remote Similarity	0.6257	NPC212376
Remote Similarity	0.6257	NPC211572
Remote Similarity	0.6257	NPC80597
Remote Similarity	0.6257	NPC75540
Remote Similarity	0.6257	NPC475097
Remote Similarity	0.625	NPC478157
Remote Similarity	0.625	NPC21605
Remote Similarity	0.625	NPC49954
Remote Similarity	0.625	NPC475168
Remote Similarity	0.625	NPC474561
Remote Similarity	0.625	NPC7817
Remote Similarity	0.625	NPC52262
Remote Similarity	0.6243	NPC36495
Remote Similarity	0.6243	NPC294693
Remote Similarity	0.6243	NPC92796
Remote Similarity	0.6243	NPC99043
Remote Similarity	0.6243	NPC218594
Remote Similarity	0.6243	NPC193410
Remote Similarity	0.6243	NPC135141
Remote Similarity	0.6243	NPC276085
Remote Similarity	0.6237	NPC46413
Remote Similarity	0.6237	NPC292675
Remote Similarity	0.6235	NPC285381
Remote Similarity	0.6235	NPC325252
Remote Similarity	0.6235	NPC470233
Remote Similarity	0.6235	NPC122106
Remote Similarity	0.623	NPC139291
Remote Similarity	0.623	NPC472108
Remote Similarity	0.623	NPC159963
Remote Similarity	0.6229	NPC476118
Remote Similarity	0.6228	NPC472100
Remote Similarity	0.6228	NPC478039
Remote Similarity	0.6228	NPC159856
Remote Similarity	0.6226	NPC22079
Remote Similarity	0.6225	NPC264580
Remote Similarity	0.6222	NPC191444
Remote Similarity	0.6221	NPC94167
Remote Similarity	0.6221	NPC172937
Remote Similarity	0.622	NPC161069
Remote Similarity	0.622	NPC470301
Remote Similarity	0.622	NPC110126
Remote Similarity	0.622	NPC73767
Remote Similarity	0.6218	NPC252794
Remote Similarity	0.6216	NPC296163
Remote Similarity	0.6216	NPC474707
Remote Similarity	0.6215	NPC63751
Remote Similarity	0.6215	NPC201700
Remote Similarity	0.6215	NPC154293
Remote Similarity	0.6209	NPC11149
Remote Similarity	0.6209	NPC71684
Remote Similarity	0.6209	NPC300688
Remote Similarity	0.6207	NPC225319
Remote Similarity	0.6207	NPC248117
Remote Similarity	0.6207	NPC302790
Remote Similarity	0.6205	NPC136002
Remote Similarity	0.6203	NPC95783
Remote Similarity	0.6201	NPC161861
Remote Similarity	0.6197	NPC474430
Remote Similarity	0.6196	NPC470003

Drug Structure

NPD5060 OpenBabel08211706322D 32 34 0 0 1 0 0 0 0 0999 V2000 -3.6646 0.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7429 -4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6090 -4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8769 -4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 -4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 -0.9706 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 -3.0768 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 -4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6808 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4750 -4.2024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -4.2024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0109 -4.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 -0.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4836 -1.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 0.4612 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 8.0109 -3.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4781 -1.2841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 16 2 0 0 0 0 4 6 2 0 0 0 0 4 16 1 0 0 0 0 5 17 2 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 8 20 1 0 0 0 0 9 23 1 0 0 0 0 10 25 1 0 0 0 0 11 18 2 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 19 1 0 0 0 0 14 27 1 0 0 0 0 15 26 2 3 0 0 0 15 28 1 0 0 0 0 17 20 1 0 0 0 0 18 27 1 0 0 0 0 19 13 1 6 0 0 0 19 30 1 0 0 0 0 20 21 2 0 0 0 0 21 24 1 0 0 0 0 22 27 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 25 31 1 0 0 0 0 28 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000100
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	417.19
ALogP	-0.1213
MLogP	3
XLogP	4.734
HDA	6
HBD	2
Rotatable Bonds	13
TPSA	74.16
RO5 Violation	0