NPASS drugs

Drug Information

Drug ID:	NPD2720
Drug Name:	Gsk-1059615
Molecular Formula:	C18H11N3O2S
Canonical SMILES:	O=C1N=C(/C(=C/c2ccc3c(c2)c(ccn3)c2ccncc2)/S1)O
Standard InCHI:	InChI=1S/C18H11N3O2S/c22-17-16(24-18(23)21-17)10-11-1-2-15-14(9-11)13(5-8-20-15)12-3-6-19-7-4-12/h1-10H,(H,21,22,23)/b16-10-
Standard InCHIKey:	QDITZBLZQQZVEE-YBEGLDIGSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2720

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	396
0.1-0.2	3654
0.2-0.3	12111
0.3-0.4	10311
0.4-0.5	1970
0.5-0.6	1294
0.6-0.7	950
0.7-0.8	201
0.8-0.85	3
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	0.8117	NPC251722
Intermediate Similarity	0.8117	NPC314102
Intermediate Similarity	0.8065	NPC169433
Intermediate Similarity	0.7929	NPC91895
Intermediate Similarity	0.791	NPC255909
Intermediate Similarity	0.7908	NPC256893
Intermediate Similarity	0.7875	NPC159856
Intermediate Similarity	0.7831	NPC135141
Intermediate Similarity	0.7831	NPC92796
Intermediate Similarity	0.7803	NPC157583
Intermediate Similarity	0.7791	NPC40070
Intermediate Similarity	0.7791	NPC105818
Intermediate Similarity	0.7791	NPC24678
Intermediate Similarity	0.7744	NPC216713
Intermediate Similarity	0.7733	NPC46358
Intermediate Similarity	0.7725	NPC293487
Intermediate Similarity	0.7714	NPC24864
Intermediate Similarity	0.7706	NPC56233
Intermediate Similarity	0.7692	NPC478182
Intermediate Similarity	0.7679	NPC215584
Intermediate Similarity	0.7679	NPC44773
Intermediate Similarity	0.7669	NPC470111
Intermediate Similarity	0.7669	NPC471957
Intermediate Similarity	0.7654	NPC86288
Intermediate Similarity	0.764	NPC190296
Intermediate Similarity	0.7611	NPC103119
Intermediate Similarity	0.7602	NPC478183
Intermediate Similarity	0.759	NPC200214
Intermediate Similarity	0.7588	NPC478184
Intermediate Similarity	0.7566	NPC122718
Intermediate Similarity	0.7546	NPC285731
Intermediate Similarity	0.7546	NPC314372
Intermediate Similarity	0.7543	NPC150048
Intermediate Similarity	0.7543	NPC203754
Intermediate Similarity	0.753	NPC470233
Intermediate Similarity	0.7529	NPC478185
Intermediate Similarity	0.7514	NPC32534
Intermediate Similarity	0.75	NPC248454
Intermediate Similarity	0.75	NPC63545
Intermediate Similarity	0.7485	NPC138842
Intermediate Similarity	0.7485	NPC325903
Intermediate Similarity	0.7456	NPC129721
Intermediate Similarity	0.7455	NPC469811
Intermediate Similarity	0.7455	NPC179787
Intermediate Similarity	0.7455	NPC201380
Intermediate Similarity	0.744	NPC38736
Intermediate Similarity	0.7438	NPC150259
Intermediate Similarity	0.7417	NPC215519
Intermediate Similarity	0.741	NPC124005
Intermediate Similarity	0.741	NPC321911
Intermediate Similarity	0.74	NPC91958
Intermediate Similarity	0.7399	NPC49217
Intermediate Similarity	0.7396	NPC51054
Intermediate Similarity	0.7394	NPC288838
Intermediate Similarity	0.7389	NPC282398
Intermediate Similarity	0.7381	NPC73952
Intermediate Similarity	0.7381	NPC469760
Intermediate Similarity	0.7381	NPC259644
Intermediate Similarity	0.7381	NPC469765
Intermediate Similarity	0.7381	NPC25008
Intermediate Similarity	0.7381	NPC469763
Intermediate Similarity	0.7381	NPC469786
Intermediate Similarity	0.7375	NPC96102
Intermediate Similarity	0.7371	NPC124636
Intermediate Similarity	0.7368	NPC131718
Intermediate Similarity	0.736	NPC176199
Intermediate Similarity	0.736	NPC215795
Intermediate Similarity	0.7356	NPC63751
Intermediate Similarity	0.7353	NPC469762
Intermediate Similarity	0.7337	NPC70922
Intermediate Similarity	0.7337	NPC80597
Intermediate Similarity	0.7337	NPC75540
Intermediate Similarity	0.7337	NPC212376
Intermediate Similarity	0.7337	NPC211572
Intermediate Similarity	0.7333	NPC193370
Intermediate Similarity	0.7333	NPC163055
Intermediate Similarity	0.7329	NPC84911
Intermediate Similarity	0.7329	NPC105127
Intermediate Similarity	0.7326	NPC225018
Intermediate Similarity	0.7321	NPC470823
Intermediate Similarity	0.7317	NPC20144
Intermediate Similarity	0.7314	NPC194411
Intermediate Similarity	0.731	NPC56765
Intermediate Similarity	0.7305	NPC187951
Intermediate Similarity	0.7303	NPC237188
Intermediate Similarity	0.7301	NPC469780
Intermediate Similarity	0.7301	NPC469783
Intermediate Similarity	0.7301	NPC469768
Intermediate Similarity	0.7301	NPC469767
Intermediate Similarity	0.7301	NPC469784
Intermediate Similarity	0.7301	NPC469779
Intermediate Similarity	0.7301	NPC469761
Intermediate Similarity	0.7294	NPC469785
Intermediate Similarity	0.7289	NPC129042
Intermediate Similarity	0.7287	NPC265576
Intermediate Similarity	0.7285	NPC162689
Intermediate Similarity	0.7285	NPC54102
Intermediate Similarity	0.7283	NPC194640
Intermediate Similarity	0.7283	NPC90723
Intermediate Similarity	0.7278	NPC69914
Intermediate Similarity	0.7273	NPC470498
Intermediate Similarity	0.7267	NPC29886
Intermediate Similarity	0.7267	NPC279918
Intermediate Similarity	0.7267	NPC261195
Intermediate Similarity	0.7263	NPC12649
Intermediate Similarity	0.7262	NPC53947
Intermediate Similarity	0.7256	NPC469766
Intermediate Similarity	0.7251	NPC236711
Intermediate Similarity	0.725	NPC77022
Intermediate Similarity	0.7239	NPC73767
Intermediate Similarity	0.7239	NPC110126
Intermediate Similarity	0.7239	NPC104483
Intermediate Similarity	0.7238	NPC48938
Intermediate Similarity	0.7233	NPC324611
Intermediate Similarity	0.7226	NPC476322
Intermediate Similarity	0.7225	NPC282231
Intermediate Similarity	0.7225	NPC328596
Intermediate Similarity	0.7225	NPC328318
Intermediate Similarity	0.7216	NPC66699
Intermediate Similarity	0.7215	NPC476131
Intermediate Similarity	0.7214	NPC216221
Intermediate Similarity	0.7207	NPC59269
Intermediate Similarity	0.7207	NPC68354
Intermediate Similarity	0.7202	NPC37548
Intermediate Similarity	0.72	NPC474561
Intermediate Similarity	0.72	NPC49954
Intermediate Similarity	0.7195	NPC279081
Intermediate Similarity	0.7193	NPC184476
Intermediate Similarity	0.7191	NPC275305
Intermediate Similarity	0.7191	NPC37423
Intermediate Similarity	0.7184	NPC102423
Intermediate Similarity	0.7184	NPC317105
Intermediate Similarity	0.7184	NPC271734
Intermediate Similarity	0.7184	NPC97367
Intermediate Similarity	0.7184	NPC311276
Intermediate Similarity	0.7171	NPC143603
Intermediate Similarity	0.7169	NPC242556
Intermediate Similarity	0.7168	NPC122141
Intermediate Similarity	0.7167	NPC248462
Intermediate Similarity	0.7165	NPC175916
Intermediate Similarity	0.7152	NPC148140
Intermediate Similarity	0.7151	NPC216643
Intermediate Similarity	0.715	NPC327592
Intermediate Similarity	0.7143	NPC21605
Intermediate Similarity	0.7134	NPC88097
Intermediate Similarity	0.7128	NPC294693
Intermediate Similarity	0.7126	NPC470440
Intermediate Similarity	0.7126	NPC470203
Intermediate Similarity	0.7125	NPC82295
Intermediate Similarity	0.7113	NPC475288
Intermediate Similarity	0.7113	NPC317373
Intermediate Similarity	0.7112	NPC324149
Intermediate Similarity	0.7111	NPC326575
Intermediate Similarity	0.711	NPC318065
Intermediate Similarity	0.711	NPC206819
Intermediate Similarity	0.711	NPC477591
Intermediate Similarity	0.7105	NPC131887
Intermediate Similarity	0.7105	NPC81561
Intermediate Similarity	0.7105	NPC212213
Intermediate Similarity	0.7105	NPC474916
Intermediate Similarity	0.7104	NPC467063
Intermediate Similarity	0.7102	NPC160105
Intermediate Similarity	0.7102	NPC54988
Intermediate Similarity	0.71	NPC173344
Intermediate Similarity	0.7095	NPC471579
Intermediate Similarity	0.7091	NPC230002
Intermediate Similarity	0.7086	NPC472587
Intermediate Similarity	0.7086	NPC40779
Intermediate Similarity	0.7083	NPC478186
Intermediate Similarity	0.7083	NPC143872
Intermediate Similarity	0.7079	NPC201634
Intermediate Similarity	0.7079	NPC6982
Intermediate Similarity	0.707	NPC245244
Intermediate Similarity	0.707	NPC166424
Intermediate Similarity	0.707	NPC146373
Intermediate Similarity	0.7069	NPC473320
Intermediate Similarity	0.7069	NPC470204
Intermediate Similarity	0.7065	NPC149014
Intermediate Similarity	0.7062	NPC201700
Intermediate Similarity	0.7056	NPC280852
Intermediate Similarity	0.7052	NPC286427
Intermediate Similarity	0.7051	NPC290094
Intermediate Similarity	0.7045	NPC471178
Intermediate Similarity	0.7041	NPC477111
Intermediate Similarity	0.7035	NPC476219
Intermediate Similarity	0.7035	NPC470507
Intermediate Similarity	0.703	NPC316811
Intermediate Similarity	0.703	NPC32002
Intermediate Similarity	0.703	NPC315348
Intermediate Similarity	0.7029	NPC194881
Intermediate Similarity	0.7029	NPC471177
Intermediate Similarity	0.7029	NPC59779
Intermediate Similarity	0.7029	NPC124542
Intermediate Similarity	0.7027	NPC62749
Intermediate Similarity	0.7026	NPC477113
Intermediate Similarity	0.7022	NPC116961
Intermediate Similarity	0.7022	NPC97343
Intermediate Similarity	0.7019	NPC179365
Intermediate Similarity	0.7016	NPC239954
Intermediate Similarity	0.7011	NPC230869

Drug Structure

NPD2720 OpenBabel08211702552D 25 28 0 0 0 0 0 0 0 0999 V2000 -0.9135 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -4.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 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 -6.1097 -1.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -4.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5522 2.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 0.6386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 1.7614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 3 6 1 0 0 0 0 3 12 2 0 0 0 0 4 7 2 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 13 2 0 0 0 0 6 19 2 0 0 0 0 7 19 1 0 0 0 0 8 20 2 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	333.06
ALogP	0.2787
MLogP	2.78
XLogP	3.447
HDA	5
HBD	1
Rotatable Bonds	3
TPSA	100.74
RO5 Violation	0