NPASS drugs

Drug Information

Drug ID:	NPD4852
Drug Name:	Enmd-981693
Molecular Formula:	C22H16N4O4
Canonical SMILES:	O=C1N=C(C(=C1c1cn(c2c1ccc(c2)N(=O)=O)C)c1cn(c2c1cccc2)C)O
Standard InCHI:	InChI=1S/C22H16N4O4/c1-24-10-15(13-5-3-4-6-17(13)24)19-20(22(28)23-21(19)27)16-11-25(2)18-9-12(26(29)30)7-8-14(16)18/h3-11H,1-2H3,(H,23,27,28)
Standard InCHIKey:	OVSKGTONMLKNPZ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4852

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	355
0.1-0.2	2340
0.2-0.3	10191
0.3-0.4	13069
0.4-0.5	2117
0.5-0.6	1525
0.6-0.7	1187
0.7-0.8	105
0.8-0.85	0
0.85-0.9	1
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
High Similarity	0.852	NPC131887
Intermediate Similarity	0.7902	NPC476073
Intermediate Similarity	0.7882	NPC67288
Intermediate Similarity	0.7804	NPC264285
Intermediate Similarity	0.7745	NPC227582
Intermediate Similarity	0.7744	NPC64436
Intermediate Similarity	0.7742	NPC16352
Intermediate Similarity	0.7633	NPC252338
Intermediate Similarity	0.7614	NPC248462
Intermediate Similarity	0.7606	NPC82370
Intermediate Similarity	0.7566	NPC184225
Intermediate Similarity	0.7511	NPC476818
Intermediate Similarity	0.75	NPC74413
Intermediate Similarity	0.7488	NPC321708
Intermediate Similarity	0.7476	NPC328318
Intermediate Similarity	0.7476	NPC57398
Intermediate Similarity	0.7476	NPC328596
Intermediate Similarity	0.7476	NPC260900
Intermediate Similarity	0.7431	NPC472285
Intermediate Similarity	0.7415	NPC117244
Intermediate Similarity	0.7415	NPC473763
Intermediate Similarity	0.7387	NPC111275
Intermediate Similarity	0.7383	NPC314957
Intermediate Similarity	0.7373	NPC282247
Intermediate Similarity	0.7371	NPC317373
Intermediate Similarity	0.7368	NPC474916
Intermediate Similarity	0.7339	NPC474412
Intermediate Similarity	0.733	NPC276657
Intermediate Similarity	0.7324	NPC327592
Intermediate Similarity	0.7306	NPC36405
Intermediate Similarity	0.7294	NPC31700
Intermediate Similarity	0.7282	NPC83111
Intermediate Similarity	0.7264	NPC300183
Intermediate Similarity	0.7256	NPC54420
Intermediate Similarity	0.7255	NPC99939
Intermediate Similarity	0.7255	NPC15102
Intermediate Similarity	0.7255	NPC308931
Intermediate Similarity	0.722	NPC62749
Intermediate Similarity	0.7215	NPC207866
Intermediate Similarity	0.7215	NPC317752
Intermediate Similarity	0.7205	NPC220852
Intermediate Similarity	0.72	NPC469938
Intermediate Similarity	0.7189	NPC162860
Intermediate Similarity	0.7186	NPC285343
Intermediate Similarity	0.7184	NPC17059
Intermediate Similarity	0.7182	NPC478157
Intermediate Similarity	0.7182	NPC237740
Intermediate Similarity	0.7171	NPC282103
Intermediate Similarity	0.7169	NPC318299
Intermediate Similarity	0.7163	NPC476460
Intermediate Similarity	0.7162	NPC477714
Intermediate Similarity	0.7156	NPC229893
Intermediate Similarity	0.715	NPC213629
Intermediate Similarity	0.7149	NPC78609
Intermediate Similarity	0.7137	NPC476491
Intermediate Similarity	0.7129	NPC59269
Intermediate Similarity	0.7123	NPC171317
Intermediate Similarity	0.7123	NPC149708
Intermediate Similarity	0.7117	NPC477715
Intermediate Similarity	0.7116	NPC98715
Intermediate Similarity	0.7112	NPC15801
Intermediate Similarity	0.711	NPC478158
Intermediate Similarity	0.711	NPC271862
Intermediate Similarity	0.7108	NPC113626
Intermediate Similarity	0.7098	NPC14686
Intermediate Similarity	0.7097	NPC225821
Intermediate Similarity	0.7097	NPC46225
Intermediate Similarity	0.7091	NPC87856
Intermediate Similarity	0.7091	NPC151976
Intermediate Similarity	0.7085	NPC473310
Intermediate Similarity	0.7078	NPC85273
Intermediate Similarity	0.7077	NPC129721
Intermediate Similarity	0.7073	NPC159125
Intermediate Similarity	0.7072	NPC203614
Intermediate Similarity	0.7072	NPC204491
Intermediate Similarity	0.7064	NPC127677
Intermediate Similarity	0.7064	NPC258062
Intermediate Similarity	0.7062	NPC157828
Intermediate Similarity	0.7062	NPC195239
Intermediate Similarity	0.7059	NPC267965
Intermediate Similarity	0.7056	NPC70155
Intermediate Similarity	0.7054	NPC269270
Intermediate Similarity	0.7053	NPC94752
Intermediate Similarity	0.7053	NPC478077
Intermediate Similarity	0.7044	NPC157583
Intermediate Similarity	0.7042	NPC470499
Intermediate Similarity	0.7041	NPC92796
Intermediate Similarity	0.7041	NPC135141
Intermediate Similarity	0.7039	NPC28945
Intermediate Similarity	0.7035	NPC56233
Intermediate Similarity	0.7033	NPC154339
Intermediate Similarity	0.7032	NPC61038
Intermediate Similarity	0.7028	NPC11445
Intermediate Similarity	0.7026	NPC325976
Intermediate Similarity	0.7019	NPC278434
Intermediate Similarity	0.7017	NPC107836
Intermediate Similarity	0.7014	NPC110182
Intermediate Similarity	0.7014	NPC267343
Intermediate Similarity	0.7014	NPC304203
Intermediate Similarity	0.7014	NPC473178
Intermediate Similarity	0.7013	NPC63031
Intermediate Similarity	0.701	NPC55772
Intermediate Similarity	0.7009	NPC293917
Intermediate Similarity	0.7005	NPC473376
Intermediate Similarity	0.7	NPC326363
Intermediate Similarity	0.7	NPC78020
Remote Similarity	0.6996	NPC132211
Remote Similarity	0.6995	NPC267885
Remote Similarity	0.6991	NPC193761
Remote Similarity	0.6991	NPC211813
Remote Similarity	0.6977	NPC213308
Remote Similarity	0.6976	NPC15840
Remote Similarity	0.6976	NPC91179
Remote Similarity	0.6975	NPC178858
Remote Similarity	0.6971	NPC235684
Remote Similarity	0.697	NPC242116
Remote Similarity	0.6965	NPC32534
Remote Similarity	0.6961	NPC234987
Remote Similarity	0.6959	NPC200836
Remote Similarity	0.6957	NPC472119
Remote Similarity	0.6957	NPC228835
Remote Similarity	0.6957	NPC156003
Remote Similarity	0.6953	NPC316411
Remote Similarity	0.6951	NPC250835
Remote Similarity	0.695	NPC114637
Remote Similarity	0.6946	NPC149155
Remote Similarity	0.6946	NPC469529
Remote Similarity	0.6946	NPC203468
Remote Similarity	0.6946	NPC110500
Remote Similarity	0.6937	NPC75634
Remote Similarity	0.6937	NPC6865
Remote Similarity	0.6937	NPC153980
Remote Similarity	0.6927	NPC126709
Remote Similarity	0.6927	NPC213468
Remote Similarity	0.6927	NPC283219
Remote Similarity	0.6927	NPC248041
Remote Similarity	0.6916	NPC77555
Remote Similarity	0.6912	NPC56618
Remote Similarity	0.6901	NPC133366
Remote Similarity	0.6898	NPC470497
Remote Similarity	0.6897	NPC475969
Remote Similarity	0.6897	NPC475859
Remote Similarity	0.6897	NPC474877
Remote Similarity	0.6897	NPC267853
Remote Similarity	0.6895	NPC175602
Remote Similarity	0.6893	NPC24864
Remote Similarity	0.6893	NPC271792
Remote Similarity	0.6892	NPC72956
Remote Similarity	0.689	NPC474707
Remote Similarity	0.689	NPC315555
Remote Similarity	0.6884	NPC102008
Remote Similarity	0.6884	NPC212213
Remote Similarity	0.6881	NPC53144
Remote Similarity	0.6881	NPC317701
Remote Similarity	0.6881	NPC475774
Remote Similarity	0.6878	NPC145885
Remote Similarity	0.6878	NPC84827
Remote Similarity	0.6878	NPC14113
Remote Similarity	0.6875	NPC165495
Remote Similarity	0.6875	NPC477003
Remote Similarity	0.6867	NPC207686
Remote Similarity	0.6867	NPC132329
Remote Similarity	0.6867	NPC244897
Remote Similarity	0.6866	NPC160105
Remote Similarity	0.6866	NPC471944
Remote Similarity	0.6864	NPC53344
Remote Similarity	0.686	NPC233936
Remote Similarity	0.686	NPC71037
Remote Similarity	0.6857	NPC204565
Remote Similarity	0.6857	NPC472323
Remote Similarity	0.6856	NPC147446
Remote Similarity	0.6854	NPC474177
Remote Similarity	0.6853	NPC470730
Remote Similarity	0.6853	NPC470729
Remote Similarity	0.6853	NPC477175
Remote Similarity	0.6853	NPC472844
Remote Similarity	0.6853	NPC477176
Remote Similarity	0.6852	NPC100321
Remote Similarity	0.6851	NPC470017
Remote Similarity	0.685	NPC478182
Remote Similarity	0.6845	NPC11126
Remote Similarity	0.6842	NPC2395
Remote Similarity	0.6842	NPC62510
Remote Similarity	0.6838	NPC63279
Remote Similarity	0.6835	NPC476874
Remote Similarity	0.6835	NPC470678
Remote Similarity	0.6834	NPC131718
Remote Similarity	0.6832	NPC63751
Remote Similarity	0.6826	NPC141428
Remote Similarity	0.6826	NPC235885
Remote Similarity	0.6825	NPC255909
Remote Similarity	0.6825	NPC65215
Remote Similarity	0.6825	NPC173028
Remote Similarity	0.6824	NPC477177
Remote Similarity	0.6824	NPC315062
Remote Similarity	0.6822	NPC202812
Remote Similarity	0.682	NPC106771
Remote Similarity	0.682	NPC205254
Remote Similarity	0.682	NPC303820
Remote Similarity	0.682	NPC23420

Drug Structure

NPD4852 OpenBabel08211706322D 31 35 0 0 0 0 0 0 0 0999 V2000 -0.0000 -5.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2989 -2.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 -2.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 -3.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1261 -2.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1261 -4.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -4.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 -3.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9190 -4.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -3.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7111 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1759 -4.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 -2.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -2.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 -3.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7111 -3.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 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 -0.9511 -0.3090 0.0000 C 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 0.3090 -4.1871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2989 -2.3968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 -5.8312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 0.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 -6.1403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6407 -6.5004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 0.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 13 2 0 0 0 0 6 17 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 10 15 2 0 0 0 0 10 24 1 0 0 0 0 11 16 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 28 2 0 0 0 0 26 29 2 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000366
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5327686
ChEBI
CAS Number

Drug Properties

Molecular Weight	400.12
ALogP	0.1164
MLogP	3
XLogP	4.029
HDA	5
HBD	1
Rotatable Bonds	7
TPSA	102.66
RO5 Violation	0