NPASS drugs

Drug Information

Drug ID:	NPD3314
Drug Name:	SYN-987
Molecular Formula:	C19H18F2N6O3
Canonical SMILES:	Fc1c(N2CCC(C2)n2ccnn2)c(F)c2c(c1N)c(=O)c(cn2C1CC1)C(=O)O
Standard InCHI:	InChI=1S/C19H18F2N6O3/c20-13-15(22)12-16(26(9-1-2-9)8-11(18(12)28)19(29)30)14(21)17(13)25-5-3-10(7-25)27-6-4-23-24-27/h4,6,8-10H,1-3,5,7,22H2,(H,29,30)
Standard InCHIKey:	VTNJFSSLVQOXCY-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3314

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	279
0.1-0.2	2189
0.2-0.3	11800
0.3-0.4	12372
0.4-0.5	2210
0.5-0.6	1819
0.6-0.7	217
0.7-0.8	4
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	0.7849	NPC292265
Intermediate Similarity	0.766	NPC318183
Intermediate Similarity	0.7538	NPC316141
Intermediate Similarity	0.75	NPC202812
Remote Similarity	0.6786	NPC229893
Remote Similarity	0.6651	NPC474916
Remote Similarity	0.6633	NPC293458
Remote Similarity	0.6617	NPC469529
Remote Similarity	0.6615	NPC36495
Remote Similarity	0.6605	NPC57398
Remote Similarity	0.6555	NPC83111
Remote Similarity	0.649	NPC62749
Remote Similarity	0.648	NPC123241
Remote Similarity	0.6468	NPC472118
Remote Similarity	0.6441	NPC72956
Remote Similarity	0.6429	NPC321708
Remote Similarity	0.6413	NPC6865
Remote Similarity	0.6413	NPC153980
Remote Similarity	0.6407	NPC476491
Remote Similarity	0.6394	NPC97584
Remote Similarity	0.6394	NPC46895
Remote Similarity	0.6381	NPC17059
Remote Similarity	0.6349	NPC178858
Remote Similarity	0.6349	NPC471164
Remote Similarity	0.6347	NPC317701
Remote Similarity	0.6344	NPC473310
Remote Similarity	0.6339	NPC471193
Remote Similarity	0.6339	NPC471194
Remote Similarity	0.6337	NPC224970
Remote Similarity	0.6337	NPC223595
Remote Similarity	0.6337	NPC167724
Remote Similarity	0.6332	NPC27904
Remote Similarity	0.633	NPC471944
Remote Similarity	0.6329	NPC61011
Remote Similarity	0.6327	NPC471192
Remote Similarity	0.6321	NPC154339
Remote Similarity	0.6316	NPC285923
Remote Similarity	0.6313	NPC61013
Remote Similarity	0.6306	NPC329567
Remote Similarity	0.6306	NPC330683
Remote Similarity	0.6303	NPC278434
Remote Similarity	0.6301	NPC143977
Remote Similarity	0.6296	NPC227582
Remote Similarity	0.6295	NPC82370
Remote Similarity	0.6289	NPC237649
Remote Similarity	0.6289	NPC300596
Remote Similarity	0.6284	NPC121327
Remote Similarity	0.6281	NPC193410
Remote Similarity	0.628	NPC55772
Remote Similarity	0.6275	NPC355
Remote Similarity	0.6267	NPC131887
Remote Similarity	0.625	NPC136002
Remote Similarity	0.625	NPC472116
Remote Similarity	0.625	NPC309845
Remote Similarity	0.625	NPC73994
Remote Similarity	0.625	NPC248117
Remote Similarity	0.6239	NPC106118
Remote Similarity	0.6239	NPC81535
Remote Similarity	0.6238	NPC477003
Remote Similarity	0.6233	NPC326422
Remote Similarity	0.6233	NPC267343
Remote Similarity	0.6232	NPC284775
Remote Similarity	0.6232	NPC83774
Remote Similarity	0.6232	NPC111275
Remote Similarity	0.6229	NPC207686
Remote Similarity	0.6226	NPC473815
Remote Similarity	0.6221	NPC471199
Remote Similarity	0.6217	NPC276657
Remote Similarity	0.6216	NPC238457
Remote Similarity	0.6216	NPC225400
Remote Similarity	0.6215	NPC476460
Remote Similarity	0.6214	NPC203468
Remote Similarity	0.6214	NPC469938
Remote Similarity	0.6214	NPC110500
Remote Similarity	0.6214	NPC149155
Remote Similarity	0.6211	NPC472243
Remote Similarity	0.621	NPC252338
Remote Similarity	0.6205	NPC478158
Remote Similarity	0.6204	NPC19692
Remote Similarity	0.6204	NPC220151
Remote Similarity	0.6202	NPC99043
Remote Similarity	0.6202	NPC475761
Remote Similarity	0.6202	NPC218594
Remote Similarity	0.6193	NPC67288
Remote Similarity	0.619	NPC470317
Remote Similarity	0.6188	NPC470786
Remote Similarity	0.6188	NPC471155
Remote Similarity	0.6188	NPC189116
Remote Similarity	0.6188	NPC472538
Remote Similarity	0.6186	NPC478039
Remote Similarity	0.6184	NPC267885
Remote Similarity	0.6184	NPC177996
Remote Similarity	0.6184	NPC147983
Remote Similarity	0.6184	NPC475607
Remote Similarity	0.6179	NPC235684
Remote Similarity	0.6178	NPC471574
Remote Similarity	0.6176	NPC78020
Remote Similarity	0.6175	NPC472540
Remote Similarity	0.6175	NPC470787
Remote Similarity	0.6175	NPC472539
Remote Similarity	0.6175	NPC472293
Remote Similarity	0.6171	NPC473376
Remote Similarity	0.6168	NPC5630
Remote Similarity	0.6167	NPC234078
Remote Similarity	0.6167	NPC221100
Remote Similarity	0.6161	NPC270241
Remote Similarity	0.616	NPC74619
Remote Similarity	0.6157	NPC472285
Remote Similarity	0.6157	NPC27041
Remote Similarity	0.6157	NPC304203
Remote Similarity	0.6154	NPC474081
Remote Similarity	0.6154	NPC64436
Remote Similarity	0.6154	NPC186669
Remote Similarity	0.6147	NPC472541
Remote Similarity	0.6147	NPC78767
Remote Similarity	0.6147	NPC473814
Remote Similarity	0.6147	NPC472542
Remote Similarity	0.6143	NPC191415
Remote Similarity	0.614	NPC474412
Remote Similarity	0.614	NPC203628
Remote Similarity	0.6139	NPC476231
Remote Similarity	0.6135	NPC470548
Remote Similarity	0.6135	NPC475594
Remote Similarity	0.6132	NPC52262
Remote Similarity	0.6129	NPC93390
Remote Similarity	0.6129	NPC195239
Remote Similarity	0.6129	NPC157828
Remote Similarity	0.6126	NPC295548
Remote Similarity	0.6124	NPC474041
Remote Similarity	0.6124	NPC248462
Remote Similarity	0.6124	NPC248041
Remote Similarity	0.6124	NPC126709
Remote Similarity	0.6124	NPC283219
Remote Similarity	0.6123	NPC118940
Remote Similarity	0.6123	NPC110182
Remote Similarity	0.6121	NPC175474
Remote Similarity	0.6111	NPC285381
Remote Similarity	0.6111	NPC472292
Remote Similarity	0.6111	NPC476818
Remote Similarity	0.6101	NPC303214
Remote Similarity	0.6101	NPC11445
Remote Similarity	0.6099	NPC314648
Remote Similarity	0.6099	NPC472259
Remote Similarity	0.6095	NPC91179
Remote Similarity	0.6091	NPC472296
Remote Similarity	0.6091	NPC472297
Remote Similarity	0.6091	NPC293917
Remote Similarity	0.6089	NPC285192
Remote Similarity	0.6089	NPC474058
Remote Similarity	0.6085	NPC228835
Remote Similarity	0.6082	NPC314186
Remote Similarity	0.6077	NPC145885
Remote Similarity	0.6077	NPC14113
Remote Similarity	0.6077	NPC84827
Remote Similarity	0.6075	NPC472245
Remote Similarity	0.6075	NPC472323
Remote Similarity	0.6073	NPC141454
Remote Similarity	0.6073	NPC167710
Remote Similarity	0.6073	NPC74153
Remote Similarity	0.6071	NPC175602
Remote Similarity	0.6071	NPC471191
Remote Similarity	0.607	NPC478157
Remote Similarity	0.6066	NPC113626
Remote Similarity	0.6065	NPC473763
Remote Similarity	0.6065	NPC117244
Remote Similarity	0.6062	NPC472241
Remote Similarity	0.6062	NPC271862
Remote Similarity	0.6062	NPC61038
Remote Similarity	0.6061	NPC154602
Remote Similarity	0.6059	NPC472117
Remote Similarity	0.6058	NPC469726
Remote Similarity	0.6058	NPC329338
Remote Similarity	0.6056	NPC15102
Remote Similarity	0.6056	NPC308931
Remote Similarity	0.6056	NPC99939
Remote Similarity	0.6054	NPC98715
Remote Similarity	0.6047	NPC213629
Remote Similarity	0.6045	NPC195457
Remote Similarity	0.6043	NPC314098
Remote Similarity	0.6043	NPC316746
Remote Similarity	0.6038	NPC159125
Remote Similarity	0.6038	NPC243058
Remote Similarity	0.6034	NPC269270
Remote Similarity	0.6029	NPC264482
Remote Similarity	0.6029	NPC203202
Remote Similarity	0.6027	NPC79356
Remote Similarity	0.6027	NPC102592
Remote Similarity	0.6026	NPC54744
Remote Similarity	0.6022	NPC150863
Remote Similarity	0.6022	NPC209389
Remote Similarity	0.6021	NPC122553
Remote Similarity	0.6019	NPC15840
Remote Similarity	0.6019	NPC313293
Remote Similarity	0.6019	NPC24864
Remote Similarity	0.6018	NPC74413
Remote Similarity	0.6018	NPC266249
Remote Similarity	0.6017	NPC477549
Remote Similarity	0.6009	NPC207851
Remote Similarity	0.6009	NPC14686
Remote Similarity	0.6009	NPC247735

Drug Structure

NPD3314 OpenBabel08211703112D 33 37 0 0 1 0 0 0 0 0999 V2000 -5.5413 -1.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5413 -1.6341 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 1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4727 -0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9073 0.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0413 -0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -0.1045 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.9073 1.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1753 1.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4432 1.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 0.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 2.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1753 0.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4432 0.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0413 2.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7734 2.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5772 2.2319 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 -0.7681 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 3.2319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5772 0.2319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0413 0.2319 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 -6.0413 3.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7734 3.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6394 1.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4432 3.7319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1753 3.7319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5054 2.2319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 4 6 2 0 0 0 0 4 23 1 0 0 0 0 5 25 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 8 11 2 0 0 0 0 8 26 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 26 1 0 0 0 0 17 25 1 0 0 0 0 18 28 2 0 0 0 0 19 29 2 0 0 0 0 19 30 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 23 24 2 0 0 0 0 24 27 1 0 0 0 0 30 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012334
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	416.14
ALogP	-1.4449
MLogP	2.34
XLogP	1.219
HDA	9
HBD	2
Rotatable Bonds	8
TPSA	117.58
RO5 Violation	0