NPASS drugs

Drug Information

Drug ID:	NPD2757
Drug Name:	Resequinil
Molecular Formula:	C18H14N4O3
Canonical SMILES:	COc1cccc(c1)c1nccc2c1cc(c1noc(n1)C)c(n2)O
Standard InCHI:	InChI=1S/C18H14N4O3/c1-10-20-17(22-25-10)14-9-13-15(21-18(14)23)6-7-19-16(13)11-4-3-5-12(8-11)24-2/h3-9H,1-2H3,(H,21,23)
Standard InCHIKey:	JQOFKKWHXGQABB-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2757

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	475
0.1-0.2	3415
0.2-0.3	9475
0.3-0.4	9748
0.4-0.5	4909
0.5-0.6	2088
0.6-0.7	687
0.7-0.8	93
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	0.792	NPC130570
Intermediate Similarity	0.7844	NPC323345
Intermediate Similarity	0.7844	NPC470164
Intermediate Similarity	0.7725	NPC472289
Intermediate Similarity	0.7588	NPC193267
Intermediate Similarity	0.7588	NPC213530
Intermediate Similarity	0.7569	NPC287437
Intermediate Similarity	0.7533	NPC274982
Intermediate Similarity	0.7468	NPC103687
Intermediate Similarity	0.7468	NPC132631
Intermediate Similarity	0.7455	NPC82548
Intermediate Similarity	0.7434	NPC242923
Intermediate Similarity	0.7401	NPC471603
Intermediate Similarity	0.7345	NPC174672
Intermediate Similarity	0.7345	NPC174758
Intermediate Similarity	0.7339	NPC329541
Intermediate Similarity	0.7325	NPC112206
Intermediate Similarity	0.7325	NPC202605
Intermediate Similarity	0.7317	NPC472067
Intermediate Similarity	0.7317	NPC472066
Intermediate Similarity	0.7317	NPC472031
Intermediate Similarity	0.7313	NPC85273
Intermediate Similarity	0.7303	NPC30540
Intermediate Similarity	0.7284	NPC308906
Intermediate Similarity	0.7257	NPC315822
Intermediate Similarity	0.724	NPC267928
Intermediate Similarity	0.7237	NPC123976
Intermediate Similarity	0.7237	NPC167860
Intermediate Similarity	0.7232	NPC211813
Intermediate Similarity	0.72	NPC475774
Intermediate Similarity	0.7196	NPC144114
Intermediate Similarity	0.7196	NPC477891
Intermediate Similarity	0.7168	NPC285558
Intermediate Similarity	0.7168	NPC16452
Intermediate Similarity	0.7168	NPC36229
Intermediate Similarity	0.7168	NPC476581
Intermediate Similarity	0.7166	NPC472068
Intermediate Similarity	0.715	NPC177404
Intermediate Similarity	0.7149	NPC287208
Intermediate Similarity	0.7143	NPC176538
Intermediate Similarity	0.7137	NPC9729
Intermediate Similarity	0.7131	NPC471615
Intermediate Similarity	0.7124	NPC200836
Intermediate Similarity	0.7124	NPC53144
Intermediate Similarity	0.7117	NPC251090
Intermediate Similarity	0.7115	NPC97367
Intermediate Similarity	0.7108	NPC51854
Intermediate Similarity	0.7104	NPC307963
Intermediate Similarity	0.71	NPC296482
Intermediate Similarity	0.71	NPC202768
Intermediate Similarity	0.71	NPC53069
Intermediate Similarity	0.7098	NPC476582
Intermediate Similarity	0.7098	NPC4071
Intermediate Similarity	0.7098	NPC476578
Intermediate Similarity	0.7093	NPC329708
Intermediate Similarity	0.7093	NPC118832
Intermediate Similarity	0.7093	NPC47059
Intermediate Similarity	0.7093	NPC165349
Intermediate Similarity	0.7093	NPC274291
Intermediate Similarity	0.7093	NPC264166
Intermediate Similarity	0.7089	NPC322482
Intermediate Similarity	0.7082	NPC8022
Intermediate Similarity	0.7082	NPC470799
Intermediate Similarity	0.7075	NPC208060
Intermediate Similarity	0.7074	NPC476465
Intermediate Similarity	0.7066	NPC141053
Intermediate Similarity	0.7062	NPC164664
Intermediate Similarity	0.7061	NPC472111
Intermediate Similarity	0.7059	NPC133140
Intermediate Similarity	0.7059	NPC195268
Intermediate Similarity	0.7056	NPC208284
Intermediate Similarity	0.7054	NPC160666
Intermediate Similarity	0.7049	NPC184225
Intermediate Similarity	0.7037	NPC266551
Intermediate Similarity	0.7035	NPC31930
Intermediate Similarity	0.7035	NPC232727
Intermediate Similarity	0.7031	NPC313189
Intermediate Similarity	0.7028	NPC14651
Intermediate Similarity	0.7028	NPC121658
Intermediate Similarity	0.7026	NPC96405
Intermediate Similarity	0.7026	NPC171409
Intermediate Similarity	0.7025	NPC469554
Intermediate Similarity	0.7021	NPC173080
Intermediate Similarity	0.7018	NPC475070
Intermediate Similarity	0.7014	NPC278874
Intermediate Similarity	0.7009	NPC224928
Intermediate Similarity	0.7008	NPC295228
Intermediate Similarity	0.7004	NPC171393
Intermediate Similarity	0.7004	NPC60621
Intermediate Similarity	0.7004	NPC295452
Intermediate Similarity	0.7004	NPC39092
Intermediate Similarity	0.7	NPC296527
Intermediate Similarity	0.7	NPC230805
Remote Similarity	0.6996	NPC266931
Remote Similarity	0.6991	NPC234197
Remote Similarity	0.6991	NPC477019
Remote Similarity	0.6981	NPC476518
Remote Similarity	0.6974	NPC223427
Remote Similarity	0.6971	NPC314954
Remote Similarity	0.697	NPC469589
Remote Similarity	0.6968	NPC76748
Remote Similarity	0.6966	NPC237740
Remote Similarity	0.6962	NPC174049
Remote Similarity	0.6958	NPC214980
Remote Similarity	0.6957	NPC135549
Remote Similarity	0.6955	NPC101543
Remote Similarity	0.6955	NPC66083
Remote Similarity	0.6953	NPC316981
Remote Similarity	0.6948	NPC105758
Remote Similarity	0.6948	NPC476688
Remote Similarity	0.6948	NPC476686
Remote Similarity	0.6944	NPC56271
Remote Similarity	0.694	NPC11464
Remote Similarity	0.694	NPC5145
Remote Similarity	0.694	NPC290689
Remote Similarity	0.6937	NPC92111
Remote Similarity	0.6933	NPC310118
Remote Similarity	0.6929	NPC157931
Remote Similarity	0.692	NPC17565
Remote Similarity	0.6919	NPC471178
Remote Similarity	0.6907	NPC476041
Remote Similarity	0.6907	NPC304926
Remote Similarity	0.6904	NPC118121
Remote Similarity	0.69	NPC245816
Remote Similarity	0.69	NPC476138
Remote Similarity	0.6897	NPC185782
Remote Similarity	0.6889	NPC242209
Remote Similarity	0.6888	NPC2497
Remote Similarity	0.6881	NPC470474
Remote Similarity	0.6881	NPC219963
Remote Similarity	0.6881	NPC161887
Remote Similarity	0.688	NPC26679
Remote Similarity	0.6878	NPC254762
Remote Similarity	0.6878	NPC204446
Remote Similarity	0.6878	NPC473822
Remote Similarity	0.6875	NPC63109
Remote Similarity	0.687	NPC477549
Remote Similarity	0.6865	NPC91868
Remote Similarity	0.6865	NPC63971
Remote Similarity	0.6864	NPC170114
Remote Similarity	0.6864	NPC314002
Remote Similarity	0.6856	NPC295898
Remote Similarity	0.6853	NPC475910
Remote Similarity	0.6844	NPC201508
Remote Similarity	0.6842	NPC19872
Remote Similarity	0.6842	NPC329793
Remote Similarity	0.6842	NPC121772
Remote Similarity	0.6842	NPC315957
Remote Similarity	0.6838	NPC26543
Remote Similarity	0.6835	NPC12100
Remote Similarity	0.6831	NPC471762
Remote Similarity	0.683	NPC99666
Remote Similarity	0.6828	NPC239954
Remote Similarity	0.6827	NPC99891
Remote Similarity	0.6825	NPC161801
Remote Similarity	0.6825	NPC224632
Remote Similarity	0.6822	NPC470549
Remote Similarity	0.682	NPC283152
Remote Similarity	0.6818	NPC204717
Remote Similarity	0.6818	NPC284559
Remote Similarity	0.6814	NPC194967
Remote Similarity	0.6814	NPC13880
Remote Similarity	0.681	NPC193238
Remote Similarity	0.6809	NPC472098
Remote Similarity	0.6805	NPC65277
Remote Similarity	0.6802	NPC46580
Remote Similarity	0.68	NPC198673
Remote Similarity	0.6795	NPC470020
Remote Similarity	0.6793	NPC477110
Remote Similarity	0.679	NPC110151
Remote Similarity	0.6787	NPC42591
Remote Similarity	0.6784	NPC77555
Remote Similarity	0.6783	NPC74619
Remote Similarity	0.6781	NPC477111
Remote Similarity	0.678	NPC471080
Remote Similarity	0.678	NPC162530
Remote Similarity	0.678	NPC469592
Remote Similarity	0.678	NPC476287
Remote Similarity	0.6778	NPC250178
Remote Similarity	0.6778	NPC48317
Remote Similarity	0.6774	NPC288943
Remote Similarity	0.6773	NPC220765
Remote Similarity	0.677	NPC280638
Remote Similarity	0.6762	NPC26850
Remote Similarity	0.6758	NPC168486
Remote Similarity	0.6758	NPC222592
Remote Similarity	0.6757	NPC171171
Remote Similarity	0.6756	NPC141915
Remote Similarity	0.6756	NPC280964
Remote Similarity	0.6756	NPC114335
Remote Similarity	0.6754	NPC168911
Remote Similarity	0.6754	NPC212213
Remote Similarity	0.6751	NPC235076
Remote Similarity	0.675	NPC128115
Remote Similarity	0.6745	NPC48192
Remote Similarity	0.6745	NPC124542
Remote Similarity	0.6745	NPC471177
Remote Similarity	0.6745	NPC59779
Remote Similarity	0.6742	NPC62069
Remote Similarity	0.6735	NPC115595

Drug Structure

NPD2757 OpenBabel08211702552D 26 29 0 0 0 0 0 0 0 0999 V2000 0.0933 1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -0.3364 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 2.4487 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 -0.8364 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 3.3147 -2.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -0.7431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 -2.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 2.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -1.8364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 19 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 20 2 0 0 0 0 10 25 1 0 0 0 0 11 16 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 21 2 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 22 2 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002843
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	334.11
ALogP	-0.6149
MLogP	2.67
XLogP	3.09
HDA	3
HBD	1
Rotatable Bonds	6
TPSA	94.16
RO5 Violation	0