NPASS drugs

Drug Information

Drug ID:	NPD6242
Drug Name:	BIMG80
Molecular Formula:	C25H27FN2O2
Canonical SMILES:	COc1ccc2c(c1)c(c[nH]2)CC1=CCCN(C1)CCCC(=O)c1ccc(cc1)F
Standard InCHI:	InChI=1S/C25H27FN2O2/c1-30-22-10-11-24-23(15-22)20(16-27-24)14-18-4-2-12-28(17-18)13-3-5-25(29)19-6-8-21(26)9-7-19/h4,6-11,15-16,27H,2-3,5,12-14,17H2,1H3
Standard InCHIKey:	CIPFPNCFILKTBF-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6242

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	421
0.1-0.2	2301
0.2-0.3	9635
0.3-0.4	3111
0.4-0.5	11499
0.5-0.6	1989
0.6-0.7	1362
0.7-0.8	531
0.8-0.85	37
0.85-0.9	4
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	0.8667	NPC92111
High Similarity	0.8615	NPC76748
High Similarity	0.8579	NPC307963
High Similarity	0.8564	NPC296527
Intermediate Similarity	0.8419	NPC157931
Intermediate Similarity	0.8406	NPC471304
Intermediate Similarity	0.839	NPC45190
Intermediate Similarity	0.839	NPC300156
Intermediate Similarity	0.8349	NPC74360
Intermediate Similarity	0.8326	NPC101350
Intermediate Similarity	0.831	NPC276657
Intermediate Similarity	0.8308	NPC251090
Intermediate Similarity	0.8281	NPC235685
Intermediate Similarity	0.8249	NPC478078
Intermediate Similarity	0.8238	NPC219087
Intermediate Similarity	0.8235	NPC176538
Intermediate Similarity	0.823	NPC470020
Intermediate Similarity	0.8221	NPC82548
Intermediate Similarity	0.8221	NPC171787
Intermediate Similarity	0.8214	NPC176127
Intermediate Similarity	0.8199	NPC266931
Intermediate Similarity	0.8194	NPC122436
Intermediate Similarity	0.819	NPC208284
Intermediate Similarity	0.8186	NPC280799
Intermediate Similarity	0.8164	NPC285558
Intermediate Similarity	0.8131	NPC96321
Intermediate Similarity	0.8117	NPC15801
Intermediate Similarity	0.81	NPC49547
Intermediate Similarity	0.8086	NPC193238
Intermediate Similarity	0.8069	NPC99666
Intermediate Similarity	0.8058	NPC213308
Intermediate Similarity	0.8056	NPC472099
Intermediate Similarity	0.8048	NPC476465
Intermediate Similarity	0.8037	NPC470018
Intermediate Similarity	0.8027	NPC39370
Intermediate Similarity	0.802	NPC138370
Intermediate Similarity	0.8018	NPC473186
Intermediate Similarity	0.8018	NPC207686
Intermediate Similarity	0.8	NPC257851
Intermediate Similarity	0.8	NPC171171
Intermediate Similarity	0.8	NPC74575
Intermediate Similarity	0.7991	NPC477549
Intermediate Similarity	0.7971	NPC315491
Intermediate Similarity	0.7971	NPC45459
Intermediate Similarity	0.7964	NPC471762
Intermediate Similarity	0.7963	NPC46561
Intermediate Similarity	0.795	NPC314002
Intermediate Similarity	0.7944	NPC236668
Intermediate Similarity	0.7937	NPC196718
Intermediate Similarity	0.7936	NPC60621
Intermediate Similarity	0.7923	NPC74413
Intermediate Similarity	0.7915	NPC249583
Intermediate Similarity	0.7915	NPC4687
Intermediate Similarity	0.7915	NPC321428
Intermediate Similarity	0.7913	NPC156704
Intermediate Similarity	0.7907	NPC146976
Intermediate Similarity	0.79	NPC204717
Intermediate Similarity	0.7892	NPC260434
Intermediate Similarity	0.789	NPC323969
Intermediate Similarity	0.7885	NPC329793
Intermediate Similarity	0.7879	NPC91868
Intermediate Similarity	0.7879	NPC63971
Intermediate Similarity	0.7864	NPC13880
Intermediate Similarity	0.7864	NPC322482
Intermediate Similarity	0.786	NPC39500
Intermediate Similarity	0.7857	NPC102593
Intermediate Similarity	0.785	NPC187501
Intermediate Similarity	0.785	NPC220765
Intermediate Similarity	0.783	NPC53534
Intermediate Similarity	0.7826	NPC77555
Intermediate Similarity	0.7826	NPC208522
Intermediate Similarity	0.7814	NPC316981
Intermediate Similarity	0.781	NPC260900
Intermediate Similarity	0.7803	NPC66777
Intermediate Similarity	0.7803	NPC194740
Intermediate Similarity	0.7788	NPC152768
Intermediate Similarity	0.7788	NPC148183
Intermediate Similarity	0.7788	NPC170114
Intermediate Similarity	0.7773	NPC148889
Intermediate Similarity	0.7773	NPC198503
Intermediate Similarity	0.7767	NPC87413
Intermediate Similarity	0.7764	NPC216369
Intermediate Similarity	0.7762	NPC232727
Intermediate Similarity	0.7757	NPC174758
Intermediate Similarity	0.7757	NPC174672
Intermediate Similarity	0.7746	NPC88008
Intermediate Similarity	0.7746	NPC183777
Intermediate Similarity	0.7742	NPC470549
Intermediate Similarity	0.774	NPC227582
Intermediate Similarity	0.7738	NPC144452
Intermediate Similarity	0.7736	NPC475070
Intermediate Similarity	0.7731	NPC310211
Intermediate Similarity	0.7731	NPC308137
Intermediate Similarity	0.7731	NPC472098
Intermediate Similarity	0.7729	NPC276517
Intermediate Similarity	0.7727	NPC225279
Intermediate Similarity	0.7723	NPC84478
Intermediate Similarity	0.7723	NPC311906
Intermediate Similarity	0.7721	NPC167860
Intermediate Similarity	0.7721	NPC123976
Intermediate Similarity	0.7717	NPC264285
Intermediate Similarity	0.7717	NPC184408
Intermediate Similarity	0.7717	NPC473041
Intermediate Similarity	0.7709	NPC253675
Intermediate Similarity	0.7706	NPC36405
Intermediate Similarity	0.7703	NPC67288
Intermediate Similarity	0.7699	NPC474192
Intermediate Similarity	0.7699	NPC475720
Intermediate Similarity	0.7689	NPC162484
Intermediate Similarity	0.7689	NPC245816
Intermediate Similarity	0.7689	NPC475774
Intermediate Similarity	0.7689	NPC223427
Intermediate Similarity	0.7689	NPC476138
Intermediate Similarity	0.7685	NPC9894
Intermediate Similarity	0.7682	NPC208084
Intermediate Similarity	0.7679	NPC478083
Intermediate Similarity	0.7674	NPC61038
Intermediate Similarity	0.7671	NPC27041
Intermediate Similarity	0.7671	NPC169402
Intermediate Similarity	0.7664	NPC270918
Intermediate Similarity	0.7661	NPC116238
Intermediate Similarity	0.7658	NPC210434
Intermediate Similarity	0.7658	NPC216612
Intermediate Similarity	0.7656	NPC74153
Intermediate Similarity	0.765	NPC184964
Intermediate Similarity	0.765	NPC94157
Intermediate Similarity	0.7647	NPC150239
Intermediate Similarity	0.7644	NPC131017
Intermediate Similarity	0.7642	NPC6786
Intermediate Similarity	0.7639	NPC11464
Intermediate Similarity	0.7637	NPC303374
Intermediate Similarity	0.7636	NPC303658
Intermediate Similarity	0.7635	NPC152620
Intermediate Similarity	0.763	NPC252338
Intermediate Similarity	0.763	NPC19872
Intermediate Similarity	0.763	NPC315957
Intermediate Similarity	0.7629	NPC142385
Intermediate Similarity	0.7628	NPC287208
Intermediate Similarity	0.7626	NPC469928
Intermediate Similarity	0.7621	NPC154339
Intermediate Similarity	0.7617	NPC175602
Intermediate Similarity	0.7602	NPC193267
Intermediate Similarity	0.7602	NPC213530
Intermediate Similarity	0.7598	NPC470017
Intermediate Similarity	0.7598	NPC295228
Intermediate Similarity	0.7597	NPC78609
Intermediate Similarity	0.7596	NPC267343
Intermediate Similarity	0.7591	NPC469727
Intermediate Similarity	0.7591	NPC305984
Intermediate Similarity	0.7589	NPC21638
Intermediate Similarity	0.7578	NPC16352
Intermediate Similarity	0.7577	NPC474688
Intermediate Similarity	0.7574	NPC270515
Intermediate Similarity	0.7571	NPC473814
Intermediate Similarity	0.7571	NPC78767
Intermediate Similarity	0.7569	NPC26679
Intermediate Similarity	0.7569	NPC118940
Intermediate Similarity	0.7566	NPC274640
Intermediate Similarity	0.7565	NPC470022
Intermediate Similarity	0.7564	NPC178858
Intermediate Similarity	0.7561	NPC160381
Intermediate Similarity	0.7559	NPC211813
Intermediate Similarity	0.7559	NPC295898
Intermediate Similarity	0.7558	NPC5145
Intermediate Similarity	0.7557	NPC247803
Intermediate Similarity	0.7547	NPC329747
Intermediate Similarity	0.7547	NPC121772
Intermediate Similarity	0.7546	NPC39679
Intermediate Similarity	0.7545	NPC274982
Intermediate Similarity	0.7542	NPC26543
Intermediate Similarity	0.7535	NPC82053
Intermediate Similarity	0.7534	NPC478074
Intermediate Similarity	0.7534	NPC476287
Intermediate Similarity	0.7534	NPC207866
Intermediate Similarity	0.7533	NPC24019
Intermediate Similarity	0.7533	NPC278525
Intermediate Similarity	0.7524	NPC278434
Intermediate Similarity	0.7512	NPC282103
Intermediate Similarity	0.7512	NPC473821
Intermediate Similarity	0.7512	NPC185782
Intermediate Similarity	0.7511	NPC473540
Intermediate Similarity	0.7511	NPC179287
Intermediate Similarity	0.7511	NPC22481
Intermediate Similarity	0.7511	NPC478081
Intermediate Similarity	0.7511	NPC72905
Intermediate Similarity	0.75	NPC118228
Intermediate Similarity	0.75	NPC475816
Intermediate Similarity	0.75	NPC474412
Intermediate Similarity	0.75	NPC280272
Intermediate Similarity	0.7489	NPC240384
Intermediate Similarity	0.7489	NPC110182
Intermediate Similarity	0.7489	NPC264176
Intermediate Similarity	0.7489	NPC174760
Intermediate Similarity	0.7488	NPC32771
Intermediate Similarity	0.7478	NPC24370
Intermediate Similarity	0.7478	NPC97902
Intermediate Similarity	0.7478	NPC319232
Intermediate Similarity	0.7476	NPC93390
Intermediate Similarity	0.7468	NPC477066
Intermediate Similarity	0.7467	NPC469554

Drug Structure

NPD6242 OpenBabel08211709092D 31 34 0 0 0 0 0 0 0 0999 V2000 4.6036 -0.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2942 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6473 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2872 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2942 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1603 2.5388 0.0000 F 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 -2.0981 3.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 5.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9344 0.6237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 4 18 2 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 19 2 0 0 0 0 7 9 2 0 0 0 0 7 19 1 0 0 0 0 8 21 2 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 11 24 1 0 0 0 0 12 28 1 0 0 0 0 13 28 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 20 2 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 21 26 1 0 0 0 0 22 30 1 0 0 0 0 23 24 2 0 0 0 0 24 27 1 0 0 0 0 25 29 2 0 0 0 0 27 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013117
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	406.21
ALogP	-0.0211
MLogP	3.66
XLogP	3.801
HDA	3
HBD	1
Rotatable Bonds	10
TPSA	45.33
RO5 Violation	0