NPASS drugs

Drug Information

Drug ID:	NPD8060
Drug Name:	GSK-706769
Molecular Formula:	C37H43F2N5O3
Canonical SMILES:	N#Cc1ccc(cc1)CN=C(N(c1cccc(c1)F)C1CCN(CC1)CCC1(CCN(CC1)C(=O)C(O)(C)C)c1cccc(c1)F)O
Standard InCHI:	InChI=1S/C37H43F2N5O3/c1-36(2,47)34(45)43-21-16-37(17-22-43,29-5-3-6-30(38)23-29)15-20-42-18-13-32(14-19-42)44(33-8-4-7-31(39)24-33)35(46)41-26-28-11-9-27(25-40)10-12-28/h3-12,23-24,32,47H,13-22,26H2,1-2H3,(H,41,46)
Standard InCHIKey:	WTOPKYCFRUBLMK-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8060

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	199
0.1-0.2	1501
0.2-0.3	9435
0.3-0.4	14378
0.4-0.5	4043
0.5-0.6	1237
0.6-0.7	97
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	0.686	NPC104345
Remote Similarity	0.6829	NPC186284
Remote Similarity	0.6829	NPC22082
Remote Similarity	0.6685	NPC475248
Remote Similarity	0.6685	NPC63047
Remote Similarity	0.6647	NPC109787
Remote Similarity	0.6576	NPC286994
Remote Similarity	0.6575	NPC242269
Remote Similarity	0.657	NPC66936
Remote Similarity	0.6506	NPC469560
Remote Similarity	0.6485	NPC471123
Remote Similarity	0.6484	NPC473743
Remote Similarity	0.6483	NPC291610
Remote Similarity	0.6467	NPC130251
Remote Similarity	0.6461	NPC469741
Remote Similarity	0.6441	NPC471122
Remote Similarity	0.6438	NPC252794
Remote Similarity	0.6433	NPC469735
Remote Similarity	0.6395	NPC212799
Remote Similarity	0.6395	NPC254798
Remote Similarity	0.6389	NPC471124
Remote Similarity	0.6348	NPC276085
Remote Similarity	0.6341	NPC53044
Remote Similarity	0.6325	NPC300299
Remote Similarity	0.6308	NPC470787
Remote Similarity	0.6308	NPC472540
Remote Similarity	0.6308	NPC472539
Remote Similarity	0.6298	NPC472106
Remote Similarity	0.6296	NPC2933
Remote Similarity	0.6292	NPC222029
Remote Similarity	0.6286	NPC206592
Remote Similarity	0.6286	NPC154602
Remote Similarity	0.6278	NPC472120
Remote Similarity	0.6278	NPC472101
Remote Similarity	0.6276	NPC472541
Remote Similarity	0.6276	NPC472542
Remote Similarity	0.6272	NPC315051
Remote Similarity	0.6263	NPC259626
Remote Similarity	0.6243	NPC256288
Remote Similarity	0.6237	NPC471386
Remote Similarity	0.6235	NPC301760
Remote Similarity	0.623	NPC473484
Remote Similarity	0.6213	NPC83214
Remote Similarity	0.6207	NPC469740
Remote Similarity	0.6201	NPC113946
Remote Similarity	0.6198	NPC229484
Remote Similarity	0.6186	NPC276430
Remote Similarity	0.6178	NPC307396
Remote Similarity	0.617	NPC474041
Remote Similarity	0.6167	NPC154478
Remote Similarity	0.6166	NPC292675
Remote Similarity	0.6163	NPC469537
Remote Similarity	0.6162	NPC355
Remote Similarity	0.6154	NPC138293
Remote Similarity	0.6154	NPC288232
Remote Similarity	0.6154	NPC113056
Remote Similarity	0.6146	NPC473615
Remote Similarity	0.6145	NPC84317
Remote Similarity	0.614	NPC470301
Remote Similarity	0.6133	NPC68650
Remote Similarity	0.6131	NPC106118
Remote Similarity	0.6129	NPC473880
Remote Similarity	0.6125	NPC314192
Remote Similarity	0.6125	NPC475915
Remote Similarity	0.6111	NPC471199
Remote Similarity	0.6102	NPC243756
Remote Similarity	0.6099	NPC133470
Remote Similarity	0.6099	NPC191863
Remote Similarity	0.6099	NPC472117
Remote Similarity	0.6099	NPC194881
Remote Similarity	0.6099	NPC289776
Remote Similarity	0.6082	NPC207554
Remote Similarity	0.6067	NPC285381
Remote Similarity	0.6064	NPC475607
Remote Similarity	0.6062	NPC316582
Remote Similarity	0.6051	NPC128582
Remote Similarity	0.6051	NPC471195
Remote Similarity	0.6051	NPC471196
Remote Similarity	0.6045	NPC473329
Remote Similarity	0.6044	NPC225319
Remote Similarity	0.6044	NPC472102
Remote Similarity	0.6044	NPC309531
Remote Similarity	0.6043	NPC139085
Remote Similarity	0.6043	NPC214626
Remote Similarity	0.6043	NPC251212
Remote Similarity	0.6038	NPC220698
Remote Similarity	0.6038	NPC264580
Remote Similarity	0.6034	NPC295021
Remote Similarity	0.6033	NPC475420
Remote Similarity	0.6032	NPC474081
Remote Similarity	0.603	NPC162440
Remote Similarity	0.6011	NPC475594
Remote Similarity	0.601	NPC476095
Remote Similarity	0.6	NPC476950
Remote Similarity	0.6	NPC474430
Remote Similarity	0.6	NPC226143
Remote Similarity	0.6	NPC478079
Remote Similarity	0.5989	NPC477974
Remote Similarity	0.5979	NPC478077
Remote Similarity	0.5978	NPC117032
Remote Similarity	0.5976	NPC313352
Remote Similarity	0.5975	NPC313449
Remote Similarity	0.5968	NPC33507
Remote Similarity	0.5967	NPC94167
Remote Similarity	0.5967	NPC29285
Remote Similarity	0.5967	NPC172937
Remote Similarity	0.5966	NPC324445
Remote Similarity	0.5957	NPC285622
Remote Similarity	0.5952	NPC44805
Remote Similarity	0.5952	NPC8761
Remote Similarity	0.5951	NPC283130
Remote Similarity	0.5951	NPC328683
Remote Similarity	0.5949	NPC285841
Remote Similarity	0.5938	NPC470546
Remote Similarity	0.5931	NPC295548
Remote Similarity	0.593	NPC221687
Remote Similarity	0.5928	NPC9856
Remote Similarity	0.5928	NPC473417
Remote Similarity	0.5926	NPC475097
Remote Similarity	0.5926	NPC470548
Remote Similarity	0.5916	NPC475761
Remote Similarity	0.5914	NPC472115
Remote Similarity	0.5914	NPC472114
Remote Similarity	0.5912	NPC470544
Remote Similarity	0.5909	NPC116519
Remote Similarity	0.5906	NPC325599
Remote Similarity	0.5906	NPC267508
Remote Similarity	0.5902	NPC329833
Remote Similarity	0.5893	NPC157311
Remote Similarity	0.5889	NPC122106
Remote Similarity	0.5886	NPC246904
Remote Similarity	0.5885	NPC11149
Remote Similarity	0.5879	NPC79698
Remote Similarity	0.5879	NPC477157
Remote Similarity	0.5879	NPC477156
Remote Similarity	0.5876	NPC264589
Remote Similarity	0.5875	NPC470545
Remote Similarity	0.5874	NPC225400
Remote Similarity	0.5868	NPC150863
Remote Similarity	0.5868	NPC111428
Remote Similarity	0.5868	NPC473322
Remote Similarity	0.5862	NPC2823
Remote Similarity	0.586	NPC471130
Remote Similarity	0.5858	NPC207428
Remote Similarity	0.5856	NPC478076
Remote Similarity	0.5849	NPC473573
Remote Similarity	0.5845	NPC472538
Remote Similarity	0.5845	NPC471155
Remote Similarity	0.5845	NPC470786
Remote Similarity	0.5839	NPC228515
Remote Similarity	0.5838	NPC282339
Remote Similarity	0.5838	NPC476231
Remote Similarity	0.5838	NPC99632
Remote Similarity	0.5829	NPC214960
Remote Similarity	0.5829	NPC279527
Remote Similarity	0.5828	NPC257490
Remote Similarity	0.5823	NPC187036
Remote Similarity	0.5817	NPC475259
Remote Similarity	0.5817	NPC270241
Remote Similarity	0.5817	NPC471945
Remote Similarity	0.5817	NPC471950
Remote Similarity	0.5817	NPC473418
Remote Similarity	0.5812	NPC320147
Remote Similarity	0.5808	NPC105055
Remote Similarity	0.5808	NPC22689
Remote Similarity	0.5805	NPC243162
Remote Similarity	0.5799	NPC255447
Remote Similarity	0.5795	NPC21429
Remote Similarity	0.5795	NPC470003
Remote Similarity	0.5792	NPC469536
Remote Similarity	0.5789	NPC96901
Remote Similarity	0.5789	NPC471951
Remote Similarity	0.5789	NPC161861
Remote Similarity	0.5789	NPC477976
Remote Similarity	0.5789	NPC471946
Remote Similarity	0.5787	NPC472100
Remote Similarity	0.5784	NPC315368
Remote Similarity	0.5781	NPC14849
Remote Similarity	0.5781	NPC260075
Remote Similarity	0.578	NPC132636
Remote Similarity	0.5779	NPC473763
Remote Similarity	0.5779	NPC117244
Remote Similarity	0.5777	NPC477179
Remote Similarity	0.5776	NPC192209
Remote Similarity	0.5775	NPC477975
Remote Similarity	0.5771	NPC57994
Remote Similarity	0.5771	NPC289299
Remote Similarity	0.5769	NPC471132
Remote Similarity	0.5767	NPC161956
Remote Similarity	0.5767	NPC258531
Remote Similarity	0.5767	NPC112373
Remote Similarity	0.5767	NPC469915
Remote Similarity	0.5765	NPC325479
Remote Similarity	0.5763	NPC20144
Remote Similarity	0.5763	NPC311330
Remote Similarity	0.5756	NPC471512
Remote Similarity	0.5753	NPC176983
Remote Similarity	0.5753	NPC88970
Remote Similarity	0.5751	NPC133261
Remote Similarity	0.5749	NPC477178

Drug Structure

NPD8060 OpenBabel08211712032D 49 53 0 0 0 0 0 0 0 0999 V2000 -5.6962 -7.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 -5.9641 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 0.8660 1.5000 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 -5.1962 0.0000 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 0.8660 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 4.3301 0.5000 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 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 -3.0000 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 -1.7321 -3.0000 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 -5.1962 -4.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6962 -3.8660 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 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 4.3301 1.5000 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 -5.1962 -2.0000 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 -0.8660 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 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6962 -5.5981 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 -6.1962 -6.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 -4.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6962 -5.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0622 -6.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9282 -6.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 36 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 29 1 0 0 0 0 6 30 2 0 0 0 0 7 31 1 0 0 0 0 8 33 2 0 0 0 0 9 11 1 0 0 0 0 9 27 2 0 0 0 0 10 12 2 0 0 0 0 10 27 1 0 0 0 0 11 28 2 0 0 0 0 12 28 1 0 0 0 0 13 18 1 0 0 0 0 13 32 1 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 16 21 1 0 0 0 0 16 37 1 0 0 0 0 17 22 1 0 0 0 0 17 37 1 0 0 0 0 18 42 1 0 0 0 0 19 42 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 43 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 31 2 0 0 0 0 24 33 1 0 0 0 0 25 27 1 0 0 0 0 25 40 3 0 0 0 0 26 28 1 0 0 0 0 26 41 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 31 39 1 0 0 0 0 32 44 1 0 0 0 0 33 44 1 0 0 0 0 34 36 1 0 0 0 0 34 43 1 0 0 0 0 34 45 2 0 0 0 0 35 41 2 3 0 0 0 35 44 1 0 0 0 0 35 46 1 0 0 0 0 36 47 1 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011199
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	643.33
ALogP	0.0478
MLogP	4.43
XLogP	7.657
HDA	8
HBD	2
Rotatable Bonds	17
TPSA	103.4
RO5 Violation	2