NPASS drugs

Drug Information

Drug ID:	NPD6767
Drug Name:
Molecular Formula:	C27H29FN4O
Canonical SMILES:	Oc1ccc(cc1)CCN1CCC(CC1)N=c1[nH]c2c(n1Cc1ccc(cc1)F)cccc2
Standard InCHI:	InChI=1S/C27H29FN4O/c28-22-9-5-21(6-10-22)19-32-26-4-2-1-3-25(26)30-27(32)29-23-14-17-31(18-15-23)16-13-20-7-11-24(33)12-8-20/h1-12,23,33H,13-19H2,(H,29,30)
Standard InCHIKey:	LAGYWHSFHIMTPE-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6767

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	329
0.1-0.2	2287
0.2-0.3	10116
0.3-0.4	5293
0.4-0.5	9505
0.5-0.6	3076
0.6-0.7	281
0.7-0.8	3
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	0.7173	NPC25897
Intermediate Similarity	0.7121	NPC471603
Intermediate Similarity	0.711	NPC469428
Remote Similarity	0.6984	NPC79213
Remote Similarity	0.6954	NPC315257
Remote Similarity	0.6848	NPC237227
Remote Similarity	0.6829	NPC267237
Remote Similarity	0.6813	NPC477185
Remote Similarity	0.6806	NPC324149
Remote Similarity	0.6798	NPC289776
Remote Similarity	0.6798	NPC191863
Remote Similarity	0.6798	NPC133470
Remote Similarity	0.6793	NPC477187
Remote Similarity	0.6774	NPC144114
Remote Similarity	0.6758	NPC85482
Remote Similarity	0.6707	NPC476687
Remote Similarity	0.6707	NPC476689
Remote Similarity	0.6707	NPC476685
Remote Similarity	0.6667	NPC214988
Remote Similarity	0.6627	NPC184437
Remote Similarity	0.6615	NPC472539
Remote Similarity	0.6615	NPC472540
Remote Similarity	0.6615	NPC470787
Remote Similarity	0.66	NPC475070
Remote Similarity	0.6588	NPC168861
Remote Similarity	0.6585	NPC226662
Remote Similarity	0.6582	NPC472541
Remote Similarity	0.6582	NPC472542
Remote Similarity	0.6567	NPC261388
Remote Similarity	0.6564	NPC476950
Remote Similarity	0.6557	NPC2497
Remote Similarity	0.6541	NPC208060
Remote Similarity	0.6541	NPC475532
Remote Similarity	0.6522	NPC183407
Remote Similarity	0.6519	NPC59779
Remote Similarity	0.6519	NPC124542
Remote Similarity	0.6519	NPC471177
Remote Similarity	0.6508	NPC477891
Remote Similarity	0.6505	NPC17698
Remote Similarity	0.6505	NPC165285
Remote Similarity	0.6493	NPC220851
Remote Similarity	0.6488	NPC242923
Remote Similarity	0.6485	NPC225400
Remote Similarity	0.6484	NPC223207
Remote Similarity	0.6484	NPC476118
Remote Similarity	0.6482	NPC249040
Remote Similarity	0.6477	NPC144691
Remote Similarity	0.6471	NPC471743
Remote Similarity	0.6471	NPC476116
Remote Similarity	0.6467	NPC33507
Remote Similarity	0.6453	NPC470786
Remote Similarity	0.6453	NPC472538
Remote Similarity	0.6453	NPC471155
Remote Similarity	0.6448	NPC471771
Remote Similarity	0.6448	NPC304074
Remote Similarity	0.6448	NPC290755
Remote Similarity	0.6436	NPC470500
Remote Similarity	0.6433	NPC170170
Remote Similarity	0.6433	NPC211468
Remote Similarity	0.6433	NPC219233
Remote Similarity	0.6429	NPC85651
Remote Similarity	0.6429	NPC315498
Remote Similarity	0.6429	NPC230942
Remote Similarity	0.6429	NPC250178
Remote Similarity	0.6422	NPC270241
Remote Similarity	0.6415	NPC162748
Remote Similarity	0.6404	NPC13397
Remote Similarity	0.6402	NPC119652
Remote Similarity	0.6402	NPC97526
Remote Similarity	0.6398	NPC475915
Remote Similarity	0.6395	NPC323123
Remote Similarity	0.6392	NPC477186
Remote Similarity	0.6392	NPC472289
Remote Similarity	0.6385	NPC130570
Remote Similarity	0.6383	NPC196243
Remote Similarity	0.6383	NPC225857
Remote Similarity	0.6378	NPC280022
Remote Similarity	0.6378	NPC99666
Remote Similarity	0.6378	NPC129486
Remote Similarity	0.6373	NPC314573
Remote Similarity	0.6369	NPC149379
Remote Similarity	0.6359	NPC471178
Remote Similarity	0.6337	NPC204156
Remote Similarity	0.6337	NPC476989
Remote Similarity	0.6333	NPC304926
Remote Similarity	0.6333	NPC476041
Remote Similarity	0.6327	NPC203628
Remote Similarity	0.6319	NPC471122
Remote Similarity	0.6319	NPC469243
Remote Similarity	0.6316	NPC72980
Remote Similarity	0.6313	NPC280638
Remote Similarity	0.631	NPC257390
Remote Similarity	0.631	NPC476686
Remote Similarity	0.631	NPC105758
Remote Similarity	0.631	NPC476688
Remote Similarity	0.6305	NPC223427
Remote Similarity	0.6303	NPC318965
Remote Similarity	0.6302	NPC470317
Remote Similarity	0.6292	NPC233702
Remote Similarity	0.6292	NPC318086
Remote Similarity	0.629	NPC278874
Remote Similarity	0.6289	NPC82963
Remote Similarity	0.6287	NPC124802
Remote Similarity	0.6281	NPC472193
Remote Similarity	0.628	NPC307020
Remote Similarity	0.6279	NPC48202
Remote Similarity	0.6277	NPC471294
Remote Similarity	0.6257	NPC198254
Remote Similarity	0.6257	NPC274198
Remote Similarity	0.6257	NPC164664
Remote Similarity	0.625	NPC89769
Remote Similarity	0.625	NPC38458
Remote Similarity	0.625	NPC119569
Remote Similarity	0.625	NPC126859
Remote Similarity	0.625	NPC259665
Remote Similarity	0.625	NPC224632
Remote Similarity	0.625	NPC311737
Remote Similarity	0.625	NPC199737
Remote Similarity	0.6244	NPC92803
Remote Similarity	0.6243	NPC26601
Remote Similarity	0.6237	NPC328649
Remote Similarity	0.6237	NPC94943
Remote Similarity	0.623	NPC232340
Remote Similarity	0.623	NPC475544
Remote Similarity	0.6225	NPC295548
Remote Similarity	0.6224	NPC18890
Remote Similarity	0.6221	NPC323244
Remote Similarity	0.622	NPC294620
Remote Similarity	0.6215	NPC473317
Remote Similarity	0.6215	NPC146370
Remote Similarity	0.6209	NPC322064
Remote Similarity	0.6205	NPC33902
Remote Similarity	0.6205	NPC276674
Remote Similarity	0.6205	NPC252794
Remote Similarity	0.6205	NPC150308
Remote Similarity	0.6202	NPC5145
Remote Similarity	0.6201	NPC288445
Remote Similarity	0.62	NPC303214
Remote Similarity	0.62	NPC242209
Remote Similarity	0.6194	NPC24101
Remote Similarity	0.6194	NPC96224
Remote Similarity	0.6193	NPC5630
Remote Similarity	0.6193	NPC473804
Remote Similarity	0.619	NPC271808
Remote Similarity	0.619	NPC474409
Remote Similarity	0.619	NPC259545
Remote Similarity	0.6186	NPC280272
Remote Similarity	0.6186	NPC190007
Remote Similarity	0.6183	NPC471124
Remote Similarity	0.618	NPC254798
Remote Similarity	0.6178	NPC96890
Remote Similarity	0.6178	NPC171393
Remote Similarity	0.6178	NPC39092
Remote Similarity	0.6178	NPC295452
Remote Similarity	0.6176	NPC208757
Remote Similarity	0.6173	NPC94862
Remote Similarity	0.6173	NPC283760
Remote Similarity	0.6171	NPC326241
Remote Similarity	0.617	NPC276506
Remote Similarity	0.6169	NPC473814
Remote Similarity	0.6169	NPC78767
Remote Similarity	0.6158	NPC16188
Remote Similarity	0.6158	NPC329747
Remote Similarity	0.6158	NPC470548
Remote Similarity	0.615	NPC198401
Remote Similarity	0.6146	NPC94174
Remote Similarity	0.6146	NPC474041
Remote Similarity	0.6145	NPC109787
Remote Similarity	0.6141	NPC103250
Remote Similarity	0.6139	NPC192315
Remote Similarity	0.6135	NPC326232
Remote Similarity	0.6134	NPC212535
Remote Similarity	0.6132	NPC330009
Remote Similarity	0.6131	NPC8305
Remote Similarity	0.6131	NPC66177
Remote Similarity	0.6131	NPC268763
Remote Similarity	0.6129	NPC159319
Remote Similarity	0.6129	NPC125597
Remote Similarity	0.6126	NPC473432
Remote Similarity	0.6125	NPC222982
Remote Similarity	0.6124	NPC264589
Remote Similarity	0.6122	NPC171171
Remote Similarity	0.6121	NPC213530
Remote Similarity	0.6121	NPC193267
Remote Similarity	0.6118	NPC291610
Remote Similarity	0.6114	NPC469592
Remote Similarity	0.6114	NPC314113
Remote Similarity	0.6114	NPC39822
Remote Similarity	0.6114	NPC471080
Remote Similarity	0.6114	NPC271792
Remote Similarity	0.6111	NPC473569
Remote Similarity	0.6111	NPC313293
Remote Similarity	0.6111	NPC474904
Remote Similarity	0.6109	NPC328924
Remote Similarity	0.6108	NPC476249
Remote Similarity	0.6108	NPC476167
Remote Similarity	0.6108	NPC79328
Remote Similarity	0.6108	NPC68650
Remote Similarity	0.6106	NPC475910
Remote Similarity	0.6103	NPC27041

Drug Structure

NPD6767 OpenBabel08211710072D 35 39 0 0 0 0 0 0 0 0999 V2000 2.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 -1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 -1.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 -2.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 -3.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 -1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 -2.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -3.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 -3.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0327 -2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 -1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 -2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 -1.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1194 -3.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0327 -3.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 0.6581 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 -0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0885 -4.5817 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -0.0055 0.0000 N 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 -7.8988 -3.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 2.3794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8988 -4.5055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 25 2 0 0 0 0 4 26 2 0 0 0 0 5 9 1 0 0 0 0 5 21 2 0 0 0 0 6 10 2 0 0 0 0 6 21 1 0 0 0 0 7 11 1 0 0 0 0 7 20 2 0 0 0 0 8 12 2 0 0 0 0 8 20 1 0 0 0 0 9 22 2 0 0 0 0 10 22 1 0 0 0 0 11 24 2 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 16 31 1 0 0 0 0 17 31 1 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 33 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 26 32 1 0 0 0 0 27 29 2 3 0 0 0 27 30 1 0 0 0 0 27 32 1 0 0 0 0 30 34 1 0 0 0 0 33 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000539
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	155805
ChEBI
CAS Number

Drug Properties

Molecular Weight	444.23
ALogP	-0.8734
MLogP	3.77
XLogP	6.999
HDA	4
HBD	2
Rotatable Bonds	8
TPSA	51.1
RO5 Violation	1