NPASS drugs

Drug Information

Drug ID:	NPD6661
Drug Name:
Molecular Formula:	C26H36N2O3
Canonical SMILES:	COC1CCC(CC1)OC(=O)[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)cn3C(C)C
Standard InCHI:	InChI=1S/C26H36N2O3/c1-16(2)28-15-17-13-24-22(21-6-5-7-23(28)25(17)21)12-18(14-27(24)3)26(29)31-20-10-8-19(30-4)9-11-20/h5-7,15-16,18-20,22,24H,8-14H2,1-4H3/t18-,19?,20?,22-,24-/m1/s1
Standard InCHIKey:	RJBJIKXTJIZONR-FTNAIZGWSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6661

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	246
0.1-0.2	1194
0.2-0.3	4918
0.3-0.4	17691
0.4-0.5	3598
0.5-0.6	1467
0.6-0.7	1382
0.7-0.8	381
0.8-0.85	13
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	0.8324	NPC472119
Intermediate Similarity	0.828	NPC472107
Intermediate Similarity	0.828	NPC79062
Intermediate Similarity	0.8158	NPC472097
Intermediate Similarity	0.8138	NPC66210
Intermediate Similarity	0.8128	NPC258480
Intermediate Similarity	0.8112	NPC162730
Intermediate Similarity	0.8105	NPC95783
Intermediate Similarity	0.8095	NPC472323
Intermediate Similarity	0.8081	NPC238457
Intermediate Similarity	0.8075	NPC143533
Intermediate Similarity	0.8065	NPC15840
Intermediate Similarity	0.802	NPC474116
Intermediate Similarity	0.799	NPC245916
Intermediate Similarity	0.7979	NPC472104
Intermediate Similarity	0.7919	NPC249150
Intermediate Similarity	0.7919	NPC313985
Intermediate Similarity	0.7919	NPC79129
Intermediate Similarity	0.7919	NPC195461
Intermediate Similarity	0.7919	NPC81654
Intermediate Similarity	0.7919	NPC49196
Intermediate Similarity	0.7917	NPC329858
Intermediate Similarity	0.7861	NPC477065
Intermediate Similarity	0.7861	NPC234987
Intermediate Similarity	0.7838	NPC126492
Intermediate Similarity	0.7819	NPC248462
Intermediate Similarity	0.7817	NPC50503
Intermediate Similarity	0.7817	NPC149708
Intermediate Similarity	0.7806	NPC472116
Intermediate Similarity	0.7805	NPC221100
Intermediate Similarity	0.7805	NPC234078
Intermediate Similarity	0.7766	NPC84827
Intermediate Similarity	0.7766	NPC14113
Intermediate Similarity	0.7766	NPC145885
Intermediate Similarity	0.7754	NPC469938
Intermediate Similarity	0.775	NPC476874
Intermediate Similarity	0.7744	NPC472113
Intermediate Similarity	0.7732	NPC472112
Intermediate Similarity	0.7732	NPC314333
Intermediate Similarity	0.7727	NPC52557
Intermediate Similarity	0.7725	NPC213468
Intermediate Similarity	0.7713	NPC472122
Intermediate Similarity	0.7713	NPC24594
Intermediate Similarity	0.7696	NPC19679
Intermediate Similarity	0.7692	NPC117244
Intermediate Similarity	0.7692	NPC473763
Intermediate Similarity	0.768	NPC63199
Intermediate Similarity	0.768	NPC111602
Intermediate Similarity	0.768	NPC102338
Intermediate Similarity	0.768	NPC175474
Intermediate Similarity	0.768	NPC196251
Intermediate Similarity	0.768	NPC51054
Intermediate Similarity	0.7678	NPC477788
Intermediate Similarity	0.767	NPC475778
Intermediate Similarity	0.7668	NPC235684
Intermediate Similarity	0.7662	NPC193761
Intermediate Similarity	0.7659	NPC234999
Intermediate Similarity	0.7656	NPC281049
Intermediate Similarity	0.765	NPC254240
Intermediate Similarity	0.765	NPC199851
Intermediate Similarity	0.765	NPC128265
Intermediate Similarity	0.765	NPC312870
Intermediate Similarity	0.765	NPC294909
Intermediate Similarity	0.7644	NPC113626
Intermediate Similarity	0.7622	NPC477975
Intermediate Similarity	0.7619	NPC267885
Intermediate Similarity	0.7614	NPC269886
Intermediate Similarity	0.7614	NPC472210
Intermediate Similarity	0.7614	NPC472295
Intermediate Similarity	0.7614	NPC247735
Intermediate Similarity	0.7614	NPC81802
Intermediate Similarity	0.761	NPC478158
Intermediate Similarity	0.7606	NPC477976
Intermediate Similarity	0.7596	NPC478157
Intermediate Similarity	0.7592	NPC472105
Intermediate Similarity	0.7592	NPC187827
Intermediate Similarity	0.7592	NPC469896
Intermediate Similarity	0.7585	NPC318299
Intermediate Similarity	0.7579	NPC326575
Intermediate Similarity	0.7576	NPC19692
Intermediate Similarity	0.7576	NPC220151
Intermediate Similarity	0.7576	NPC57994
Intermediate Similarity	0.7576	NPC289299
Intermediate Similarity	0.7566	NPC203468
Intermediate Similarity	0.7566	NPC149155
Intermediate Similarity	0.7566	NPC110500
Intermediate Similarity	0.7563	NPC55493
Intermediate Similarity	0.7548	NPC317752
Intermediate Similarity	0.754	NPC78020
Intermediate Similarity	0.7539	NPC248041
Intermediate Similarity	0.7539	NPC126709
Intermediate Similarity	0.7535	NPC477787
Intermediate Similarity	0.7535	NPC328186
Intermediate Similarity	0.7535	NPC228377
Intermediate Similarity	0.7535	NPC122968
Intermediate Similarity	0.7526	NPC62510
Intermediate Similarity	0.7513	NPC472110
Intermediate Similarity	0.7513	NPC472109
Intermediate Similarity	0.7512	NPC313640
Intermediate Similarity	0.75	NPC321708
Intermediate Similarity	0.75	NPC56765
Intermediate Similarity	0.7488	NPC472762
Intermediate Similarity	0.7487	NPC315555
Intermediate Similarity	0.7487	NPC62749
Intermediate Similarity	0.7487	NPC478077
Intermediate Similarity	0.7459	NPC255229
Intermediate Similarity	0.7459	NPC81229
Intermediate Similarity	0.7448	NPC283219
Intermediate Similarity	0.7448	NPC55772
Intermediate Similarity	0.7446	NPC129721
Intermediate Similarity	0.7431	NPC473689
Intermediate Similarity	0.7431	NPC292416
Intermediate Similarity	0.7431	NPC316841
Intermediate Similarity	0.7429	NPC4421
Intermediate Similarity	0.7427	NPC323927
Intermediate Similarity	0.7416	NPC472098
Intermediate Similarity	0.7416	NPC75634
Intermediate Similarity	0.7415	NPC185742
Intermediate Similarity	0.7415	NPC475847
Intermediate Similarity	0.7415	NPC327592
Intermediate Similarity	0.7409	NPC300688
Intermediate Similarity	0.7407	NPC473506
Intermediate Similarity	0.7402	NPC328318
Intermediate Similarity	0.7402	NPC328596
Intermediate Similarity	0.74	NPC85066
Intermediate Similarity	0.74	NPC181502
Intermediate Similarity	0.7397	NPC244839
Intermediate Similarity	0.7397	NPC320324
Intermediate Similarity	0.7397	NPC319880
Intermediate Similarity	0.7396	NPC68354
Intermediate Similarity	0.7396	NPC111275
Intermediate Similarity	0.7396	NPC64436
Intermediate Similarity	0.7395	NPC57797
Intermediate Similarity	0.7395	NPC250807
Intermediate Similarity	0.7395	NPC64216
Intermediate Similarity	0.7389	NPC214428
Intermediate Similarity	0.7387	NPC472292
Intermediate Similarity	0.7382	NPC37423
Intermediate Similarity	0.7382	NPC275305
Intermediate Similarity	0.7382	NPC329688
Intermediate Similarity	0.7382	NPC189812
Intermediate Similarity	0.7381	NPC229348
Intermediate Similarity	0.7381	NPC54744
Intermediate Similarity	0.7381	NPC472291
Intermediate Similarity	0.7379	NPC317373
Intermediate Similarity	0.7377	NPC200743
Intermediate Similarity	0.7376	NPC102008
Intermediate Similarity	0.7373	NPC476110
Intermediate Similarity	0.7373	NPC475600
Intermediate Similarity	0.7373	NPC475631
Intermediate Similarity	0.7373	NPC87152
Intermediate Similarity	0.7371	NPC71037
Intermediate Similarity	0.7364	NPC237702
Intermediate Similarity	0.7361	NPC473850
Intermediate Similarity	0.7361	NPC235885
Intermediate Similarity	0.7358	NPC176199
Intermediate Similarity	0.7358	NPC133261
Intermediate Similarity	0.7358	NPC215795
Intermediate Similarity	0.7358	NPC219336
Intermediate Similarity	0.7354	NPC70949
Intermediate Similarity	0.7353	NPC300183
Intermediate Similarity	0.735	NPC103230
Intermediate Similarity	0.734	NPC74413
Intermediate Similarity	0.7339	NPC191382
Intermediate Similarity	0.7339	NPC471190
Intermediate Similarity	0.7339	NPC470486
Intermediate Similarity	0.7339	NPC471977
Intermediate Similarity	0.7339	NPC475644
Intermediate Similarity	0.7339	NPC56109
Intermediate Similarity	0.7333	NPC159125
Intermediate Similarity	0.7333	NPC469358
Intermediate Similarity	0.7333	NPC472108
Intermediate Similarity	0.7333	NPC139291
Intermediate Similarity	0.733	NPC475406
Intermediate Similarity	0.7327	NPC24370
Intermediate Similarity	0.7327	NPC229332
Intermediate Similarity	0.7327	NPC319232
Intermediate Similarity	0.7324	NPC6576
Intermediate Similarity	0.7324	NPC212768
Intermediate Similarity	0.7324	NPC75600
Intermediate Similarity	0.7324	NPC473089
Intermediate Similarity	0.7324	NPC158020
Intermediate Similarity	0.7324	NPC473115
Intermediate Similarity	0.7317	NPC57398
Intermediate Similarity	0.7317	NPC260900
Intermediate Similarity	0.7316	NPC194411
Intermediate Similarity	0.7312	NPC318065
Intermediate Similarity	0.7312	NPC206819
Intermediate Similarity	0.7311	NPC251936
Intermediate Similarity	0.7306	NPC217372
Intermediate Similarity	0.7306	NPC183662
Intermediate Similarity	0.7306	NPC15573
Intermediate Similarity	0.7306	NPC151939
Intermediate Similarity	0.7302	NPC56233
Intermediate Similarity	0.7302	NPC2395
Intermediate Similarity	0.7299	NPC475602
Intermediate Similarity	0.7297	NPC38959
Intermediate Similarity	0.7297	NPC327904
Intermediate Similarity	0.7295	NPC277350
Intermediate Similarity	0.7294	NPC146824

Drug Structure

NPD6661 OpenBabel08211710072D 31 35 0 0 1 0 0 0 0 0999 V2000 5.4211 -2.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1737 -0.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 0.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7969 -4.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3764 -3.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5841 -2.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1689 -2.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1289 -3.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2953 -4.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2948 -2.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4613 -4.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 -1.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5849 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 -0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1700 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8456 -1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3775 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7928 -1.3725 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1291 -4.2603 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4611 -3.2978 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5845 -1.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7922 -1.3729 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1694 -1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 -0.4577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3770 -1.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6268 -1.8537 0.0000 C 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 3.9619 -1.3739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4606 -1.3721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9631 -4.7415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6271 -2.8166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 27 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 21 1 0 0 0 0 7 23 2 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 20 1 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 15 28 1 0 0 0 0 16 28 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 1 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 22 12 1 1 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 24 13 1 6 0 0 0 24 27 1 0 0 0 0 26 29 2 0 0 0 0 26 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009757
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	424.27
ALogP	-1.5796
MLogP	3.77
XLogP	4.205
HDA	5
HBD	0
Rotatable Bonds	9
TPSA	43.7
RO5 Violation	0