NPASS drugs

Drug Information

Drug ID:	NPD2786
Drug Name:	DuP-630
Molecular Formula:	C18H16F2N2O
Canonical SMILES:	Fc1ccc(cc1)C(C(n1cncc1)C)(c1ccc(cc1)F)O
Standard InCHI:	InChI=1S/C18H16F2N2O/c1-13(22-11-10-21-12-22)18(23,14-2-6-16(19)7-3-14)15-4-8-17(20)9-5-15/h2-13,23H,1H3
Standard InCHIKey:	QICRNCJSHVCVCP-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2786

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	286
0.1-0.2	1830
0.2-0.3	9989
0.3-0.4	11879
0.4-0.5	5018
0.5-0.6	1774
0.6-0.7	110
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	0.7219	NPC469975
Intermediate Similarity	0.7173	NPC54537
Intermediate Similarity	0.7107	NPC242923
Intermediate Similarity	0.7	NPC282531
Remote Similarity	0.6985	NPC471603
Remote Similarity	0.6859	NPC280638
Remote Similarity	0.6794	NPC323244
Remote Similarity	0.6721	NPC317054
Remote Similarity	0.6699	NPC308906
Remote Similarity	0.6684	NPC472289
Remote Similarity	0.6667	NPC328924
Remote Similarity	0.6601	NPC54981
Remote Similarity	0.6522	NPC238945
Remote Similarity	0.6508	NPC48938
Remote Similarity	0.6471	NPC477795
Remote Similarity	0.6471	NPC477796
Remote Similarity	0.6471	NPC477806
Remote Similarity	0.6471	NPC477805
Remote Similarity	0.6453	NPC71238
Remote Similarity	0.6414	NPC212213
Remote Similarity	0.639	NPC113369
Remote Similarity	0.6377	NPC282247
Remote Similarity	0.6374	NPC471177
Remote Similarity	0.6374	NPC59779
Remote Similarity	0.6374	NPC124542
Remote Similarity	0.6364	NPC12100
Remote Similarity	0.6351	NPC39092
Remote Similarity	0.6351	NPC171393
Remote Similarity	0.6351	NPC295452
Remote Similarity	0.633	NPC203754
Remote Similarity	0.633	NPC150048
Remote Similarity	0.6327	NPC324149
Remote Similarity	0.6305	NPC475070
Remote Similarity	0.629	NPC164664
Remote Similarity	0.6277	NPC469938
Remote Similarity	0.627	NPC98187
Remote Similarity	0.627	NPC49217
Remote Similarity	0.625	NPC239954
Remote Similarity	0.625	NPC265576
Remote Similarity	0.625	NPC476118
Remote Similarity	0.625	NPC474916
Remote Similarity	0.6239	NPC160666
Remote Similarity	0.623	NPC131718
Remote Similarity	0.6226	NPC250178
Remote Similarity	0.6219	NPC476167
Remote Similarity	0.6218	NPC284678
Remote Similarity	0.6216	NPC471178
Remote Similarity	0.6212	NPC198673
Remote Similarity	0.6209	NPC129721
Remote Similarity	0.6207	NPC57398
Remote Similarity	0.6188	NPC471614
Remote Similarity	0.6186	NPC130570
Remote Similarity	0.617	NPC158129
Remote Similarity	0.6169	NPC168911
Remote Similarity	0.6169	NPC192315
Remote Similarity	0.6168	NPC17305
Remote Similarity	0.6158	NPC469308
Remote Similarity	0.615	NPC136924
Remote Similarity	0.6146	NPC470505
Remote Similarity	0.6146	NPC470500
Remote Similarity	0.6138	NPC208060
Remote Similarity	0.6129	NPC132631
Remote Similarity	0.6129	NPC103687
Remote Similarity	0.6122	NPC254762
Remote Similarity	0.6119	NPC69843
Remote Similarity	0.6114	NPC477891
Remote Similarity	0.6103	NPC101676
Remote Similarity	0.6103	NPC15102
Remote Similarity	0.6101	NPC107160
Remote Similarity	0.6085	NPC476688
Remote Similarity	0.6085	NPC476686
Remote Similarity	0.6085	NPC105758
Remote Similarity	0.6077	NPC5145
Remote Similarity	0.6075	NPC102423
Remote Similarity	0.6071	NPC94752
Remote Similarity	0.6071	NPC30540
Remote Similarity	0.6068	NPC472259
Remote Similarity	0.6065	NPC46970
Remote Similarity	0.6064	NPC63751
Remote Similarity	0.6064	NPC278874
Remote Similarity	0.6062	NPC271792
Remote Similarity	0.6053	NPC313791
Remote Similarity	0.6049	NPC211813
Remote Similarity	0.6044	NPC469760
Remote Similarity	0.6044	NPC25008
Remote Similarity	0.6044	NPC469763
Remote Similarity	0.6044	NPC73952
Remote Similarity	0.6044	NPC259644
Remote Similarity	0.6044	NPC469786
Remote Similarity	0.6044	NPC469765
Remote Similarity	0.6041	NPC133782
Remote Similarity	0.6041	NPC527
Remote Similarity	0.6041	NPC144474
Remote Similarity	0.6039	NPC475288
Remote Similarity	0.6031	NPC144114
Remote Similarity	0.6022	NPC470203
Remote Similarity	0.602	NPC62510
Remote Similarity	0.6019	NPC53144
Remote Similarity	0.6019	NPC200836
Remote Similarity	0.6019	NPC475774
Remote Similarity	0.6011	NPC211572
Remote Similarity	0.6011	NPC49954
Remote Similarity	0.6011	NPC80597
Remote Similarity	0.6011	NPC75540
Remote Similarity	0.6011	NPC70922
Remote Similarity	0.6011	NPC474561
Remote Similarity	0.6011	NPC212376
Remote Similarity	0.601	NPC166492
Remote Similarity	0.601	NPC473362
Remote Similarity	0.6009	NPC35761
Remote Similarity	0.6	NPC99666
Remote Similarity	0.6	NPC156003
Remote Similarity	0.6	NPC161143
Remote Similarity	0.6	NPC470111
Remote Similarity	0.599	NPC171171
Remote Similarity	0.599	NPC134586
Remote Similarity	0.5989	NPC311276
Remote Similarity	0.5989	NPC473057
Remote Similarity	0.5989	NPC478182
Remote Similarity	0.5989	NPC97367
Remote Similarity	0.5989	NPC162268
Remote Similarity	0.5982	NPC2497
Remote Similarity	0.5981	NPC476041
Remote Similarity	0.5981	NPC304926
Remote Similarity	0.5976	NPC471313
Remote Similarity	0.5976	NPC471311
Remote Similarity	0.5968	NPC470204
Remote Similarity	0.5962	NPC476121
Remote Similarity	0.5962	NPC476124
Remote Similarity	0.5961	NPC267928
Remote Similarity	0.5959	NPC211997
Remote Similarity	0.5945	NPC473317
Remote Similarity	0.5941	NPC226662
Remote Similarity	0.5936	NPC478185
Remote Similarity	0.5936	NPC224632
Remote Similarity	0.5936	NPC282231
Remote Similarity	0.5935	NPC62995
Remote Similarity	0.5934	NPC24678
Remote Similarity	0.5934	NPC105818
Remote Similarity	0.593	NPC324611
Remote Similarity	0.5928	NPC237978
Remote Similarity	0.5926	NPC160105
Remote Similarity	0.592	NPC477166
Remote Similarity	0.592	NPC304187
Remote Similarity	0.592	NPC471448
Remote Similarity	0.5914	NPC135141
Remote Similarity	0.5914	NPC92796
Remote Similarity	0.5914	NPC300238
Remote Similarity	0.5912	NPC114209
Remote Similarity	0.5911	NPC242209
Remote Similarity	0.5911	NPC472540
Remote Similarity	0.5911	NPC472539
Remote Similarity	0.5911	NPC470787
Remote Similarity	0.5909	NPC8590
Remote Similarity	0.5909	NPC476989
Remote Similarity	0.5904	NPC194640
Remote Similarity	0.5904	NPC469813
Remote Similarity	0.5904	NPC78375
Remote Similarity	0.5904	NPC476446
Remote Similarity	0.5897	NPC24864
Remote Similarity	0.5893	NPC220852
Remote Similarity	0.5892	NPC469785
Remote Similarity	0.5892	NPC141353
Remote Similarity	0.5888	NPC204717
Remote Similarity	0.5882	NPC212125
Remote Similarity	0.5882	NPC25899
Remote Similarity	0.5882	NPC279918
Remote Similarity	0.5882	NPC472542
Remote Similarity	0.5882	NPC472541
Remote Similarity	0.588	NPC467439
Remote Similarity	0.5876	NPC59269
Remote Similarity	0.5876	NPC326575
Remote Similarity	0.5874	NPC19872
Remote Similarity	0.5871	NPC473763
Remote Similarity	0.5871	NPC117244
Remote Similarity	0.5867	NPC223223
Remote Similarity	0.5865	NPC74619
Remote Similarity	0.5864	NPC125597
Remote Similarity	0.5862	NPC133366
Remote Similarity	0.586	NPC212742
Remote Similarity	0.586	NPC469762
Remote Similarity	0.5859	NPC314002
Remote Similarity	0.5859	NPC476341
Remote Similarity	0.5854	NPC102008
Remote Similarity	0.5851	NPC225018
Remote Similarity	0.5851	NPC476231
Remote Similarity	0.5849	NPC85273
Remote Similarity	0.5847	NPC40070
Remote Similarity	0.5843	NPC273830
Remote Similarity	0.5842	NPC473342
Remote Similarity	0.5842	NPC477167
Remote Similarity	0.5842	NPC108469
Remote Similarity	0.5838	NPC256893
Remote Similarity	0.5838	NPC476219
Remote Similarity	0.5838	NPC476297
Remote Similarity	0.5838	NPC220765
Remote Similarity	0.5837	NPC472031
Remote Similarity	0.5837	NPC473376
Remote Similarity	0.5837	NPC472067
Remote Similarity	0.5837	NPC472066

Drug Structure

NPD2786 OpenBabel08211702552D 24 26 0 0 1 0 0 0 0 0999 V2000 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3660 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 1.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.3301 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 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 0.6340 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 6 1 0 0 0 0 2 14 2 0 0 0 0 3 7 2 0 0 0 0 3 14 1 0 0 0 0 4 8 1 0 0 0 0 4 15 2 0 0 0 0 5 9 2 0 0 0 0 5 15 1 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 21 2 0 0 0 0 12 22 1 0 0 0 0 13 18 1 0 0 0 0 13 22 1 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010768
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	314.12
ALogP	0.2283
MLogP	2.89
XLogP	4.38
HDA	3
HBD	1
Rotatable Bonds	8
TPSA	38.05
RO5 Violation	0