NPASS drugs

Drug Information

Drug ID:	NPD4902
Drug Name:	NS-2710
Molecular Formula:	C22H20N4O
Canonical SMILES:	CCO/N=C(/c1ccc2c(c1)ncn2c1cccc(c1)c1cccnc1)C
Standard InCHI:	InChI=1S/C22H20N4O/c1-3-27-25-16(2)17-9-10-22-21(13-17)24-15-26(22)20-8-4-6-18(12-20)19-7-5-11-23-14-19/h4-15H,3H2,1-2H3/b25-16+
Standard InCHIKey:	NHJFEXZXSCFYRX-PCLIKHOPSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4902

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	585
0.1-0.2	6887
0.2-0.3	15961
0.3-0.4	3893
0.4-0.5	1476
0.5-0.6	1338
0.6-0.7	681
0.7-0.8	68
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	0.8663	NPC317054
Intermediate Similarity	0.7824	NPC470111
Intermediate Similarity	0.7784	NPC225018
Intermediate Similarity	0.7784	NPC470203
Intermediate Similarity	0.774	NPC478182
Intermediate Similarity	0.7727	NPC470204
Intermediate Similarity	0.767	NPC300238
Intermediate Similarity	0.7605	NPC251722
Intermediate Similarity	0.7605	NPC314102
Intermediate Similarity	0.76	NPC476219
Intermediate Similarity	0.759	NPC469308
Intermediate Similarity	0.7571	NPC293487
Intermediate Similarity	0.7557	NPC51054
Intermediate Similarity	0.7543	NPC325903
Intermediate Similarity	0.7529	NPC40070
Intermediate Similarity	0.7528	NPC122141
Intermediate Similarity	0.75	NPC476297
Intermediate Similarity	0.7473	NPC32534
Intermediate Similarity	0.7459	NPC478183
Intermediate Similarity	0.7447	NPC108011
Intermediate Similarity	0.7444	NPC478184
Intermediate Similarity	0.7416	NPC236711
Intermediate Similarity	0.7414	NPC179787
Intermediate Similarity	0.7414	NPC201380
Intermediate Similarity	0.7389	NPC478185
Intermediate Similarity	0.7377	NPC91895
Intermediate Similarity	0.7371	NPC321911
Intermediate Similarity	0.7363	NPC56233
Intermediate Similarity	0.7356	NPC63545
Intermediate Similarity	0.7333	NPC44773
Intermediate Similarity	0.7333	NPC215584
Intermediate Similarity	0.7314	NPC469811
Intermediate Similarity	0.7314	NPC114209
Intermediate Similarity	0.7312	NPC280852
Intermediate Similarity	0.7278	NPC477591
Intermediate Similarity	0.7277	NPC116555
Intermediate Similarity	0.7253	NPC317105
Intermediate Similarity	0.7251	NPC169433
Intermediate Similarity	0.7249	NPC307191
Intermediate Similarity	0.7234	NPC12649
Intermediate Similarity	0.722	NPC471603
Intermediate Similarity	0.7196	NPC24864
Intermediate Similarity	0.7196	NPC16659
Intermediate Similarity	0.7193	NPC150259
Intermediate Similarity	0.7191	NPC470233
Intermediate Similarity	0.7182	NPC56765
Intermediate Similarity	0.7166	NPC297034
Intermediate Similarity	0.7143	NPC265710
Intermediate Similarity	0.7113	NPC472289
Intermediate Similarity	0.711	NPC104483
Intermediate Similarity	0.7086	NPC20144
Intermediate Similarity	0.7081	NPC49217
Intermediate Similarity	0.7074	NPC37423
Intermediate Similarity	0.7074	NPC275305
Intermediate Similarity	0.7062	NPC478186
Intermediate Similarity	0.7047	NPC476341
Intermediate Similarity	0.7045	NPC30540
Intermediate Similarity	0.7039	NPC53947
Intermediate Similarity	0.7033	NPC129721
Intermediate Similarity	0.7027	NPC2165
Intermediate Similarity	0.7027	NPC195507
Intermediate Similarity	0.7006	NPC204141
Intermediate Similarity	0.7006	NPC285731
Intermediate Similarity	0.7005	NPC194411
Intermediate Similarity	0.7	NPC469975
Intermediate Similarity	0.7	NPC240088
Intermediate Similarity	0.7	NPC267811
Intermediate Similarity	0.7	NPC473380
Intermediate Similarity	0.7	NPC68354
Remote Similarity	0.6995	NPC6436
Remote Similarity	0.6995	NPC135141
Remote Similarity	0.6995	NPC206819
Remote Similarity	0.6995	NPC318065
Remote Similarity	0.6995	NPC92796
Remote Similarity	0.6984	NPC471579
Remote Similarity	0.6973	NPC90723
Remote Similarity	0.6968	NPC82331
Remote Similarity	0.6966	NPC288838
Remote Similarity	0.6966	NPC143872
Remote Similarity	0.6963	NPC176199
Remote Similarity	0.6963	NPC215795
Remote Similarity	0.6961	NPC138842
Remote Similarity	0.6957	NPC255229
Remote Similarity	0.6957	NPC81229
Remote Similarity	0.6943	NPC471609
Remote Similarity	0.6941	NPC282398
Remote Similarity	0.6914	NPC73767
Remote Similarity	0.691	NPC86288
Remote Similarity	0.691	NPC314372
Remote Similarity	0.6907	NPC284678
Remote Similarity	0.6904	NPC231536
Remote Similarity	0.6901	NPC256893
Remote Similarity	0.6893	NPC190296
Remote Similarity	0.6889	NPC282531
Remote Similarity	0.6875	NPC115611
Remote Similarity	0.6875	NPC469768
Remote Similarity	0.6875	NPC469780
Remote Similarity	0.6875	NPC469761
Remote Similarity	0.6875	NPC469779
Remote Similarity	0.6875	NPC469783
Remote Similarity	0.6875	NPC469784
Remote Similarity	0.6875	NPC469767
Remote Similarity	0.6859	NPC474958
Remote Similarity	0.6856	NPC102755
Remote Similarity	0.6856	NPC48938
Remote Similarity	0.6851	NPC24678
Remote Similarity	0.6851	NPC105818
Remote Similarity	0.6848	NPC216643
Remote Similarity	0.6848	NPC286427
Remote Similarity	0.6845	NPC274229
Remote Similarity	0.6836	NPC469766
Remote Similarity	0.6833	NPC158055
Remote Similarity	0.6832	NPC474916
Remote Similarity	0.6831	NPC120070
Remote Similarity	0.6826	NPC46358
Remote Similarity	0.6818	NPC110126
Remote Similarity	0.6818	NPC95783
Remote Similarity	0.6811	NPC41257
Remote Similarity	0.6806	NPC469938
Remote Similarity	0.6804	NPC191415
Remote Similarity	0.68	NPC84911
Remote Similarity	0.68	NPC198673
Remote Similarity	0.6793	NPC469785
Remote Similarity	0.6782	NPC198988
Remote Similarity	0.678	NPC284635
Remote Similarity	0.6777	NPC282247
Remote Similarity	0.6776	NPC469760
Remote Similarity	0.6776	NPC25008
Remote Similarity	0.6776	NPC469763
Remote Similarity	0.6776	NPC259644
Remote Similarity	0.6776	NPC469786
Remote Similarity	0.6776	NPC469765
Remote Similarity	0.6776	NPC73952
Remote Similarity	0.6774	NPC229173
Remote Similarity	0.6761	NPC173344
Remote Similarity	0.6758	NPC33421
Remote Similarity	0.6757	NPC469762
Remote Similarity	0.675	NPC324149
Remote Similarity	0.6749	NPC265576
Remote Similarity	0.6749	NPC168911
Remote Similarity	0.6744	NPC69914
Remote Similarity	0.6743	NPC96102
Remote Similarity	0.6743	NPC261195
Remote Similarity	0.6743	NPC29886
Remote Similarity	0.6743	NPC216159
Remote Similarity	0.6739	NPC80597
Remote Similarity	0.6739	NPC212376
Remote Similarity	0.6739	NPC70922
Remote Similarity	0.6739	NPC211572
Remote Similarity	0.6739	NPC75540
Remote Similarity	0.6737	NPC97343
Remote Similarity	0.6736	NPC59269
Remote Similarity	0.6729	NPC149014
Remote Similarity	0.6727	NPC91958
Remote Similarity	0.6726	NPC39092
Remote Similarity	0.6726	NPC290094
Remote Similarity	0.6725	NPC89490
Remote Similarity	0.6723	NPC316811
Remote Similarity	0.6723	NPC88097
Remote Similarity	0.6723	NPC315348
Remote Similarity	0.6723	NPC32002
Remote Similarity	0.6722	NPC159856
Remote Similarity	0.6722	NPC470440
Remote Similarity	0.6722	NPC469525
Remote Similarity	0.6716	NPC326422
Remote Similarity	0.6707	NPC265605
Remote Similarity	0.6707	NPC48564
Remote Similarity	0.6707	NPC182570
Remote Similarity	0.6705	NPC105127
Remote Similarity	0.6704	NPC42483
Remote Similarity	0.6702	NPC311276
Remote Similarity	0.6701	NPC99939
Remote Similarity	0.6701	NPC15102
Remote Similarity	0.6701	NPC308931
Remote Similarity	0.67	NPC473763
Remote Similarity	0.67	NPC117244
Remote Similarity	0.6686	NPC476322
Remote Similarity	0.6686	NPC329896
Remote Similarity	0.6686	NPC476131
Remote Similarity	0.6686	NPC475105
Remote Similarity	0.6686	NPC475090
Remote Similarity	0.6686	NPC122718
Remote Similarity	0.6685	NPC200214
Remote Similarity	0.6684	NPC201700
Remote Similarity	0.6684	NPC63751
Remote Similarity	0.6683	NPC238457
Remote Similarity	0.6683	NPC475288
Remote Similarity	0.6682	NPC54981
Remote Similarity	0.6667	NPC471402
Remote Similarity	0.6667	NPC239954
Remote Similarity	0.6667	NPC314058
Remote Similarity	0.6667	NPC316018
Remote Similarity	0.6667	NPC77022
Remote Similarity	0.6667	NPC212213
Remote Similarity	0.6667	NPC73994
Remote Similarity	0.6667	NPC317701
Remote Similarity	0.6667	NPC240136
Remote Similarity	0.6667	NPC297486
Remote Similarity	0.6652	NPC69843
Remote Similarity	0.6651	NPC130570

Drug Structure

NPD4902 OpenBabel08211706322D 27 30 0 0 0 0 0 0 0 0999 V2000 -6.7824 1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1570 1.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8043 1.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 1.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 1.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 -0.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8480 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8698 0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 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 -0.9135 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5171 0.2873 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 -5.4953 0.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 16 1 0 0 0 0 3 27 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 2 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 22 1 0 0 0 0 11 23 2 0 0 0 0 12 18 2 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 19 2 0 0 0 0 14 23 1 0 0 0 0 15 24 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 25 2 0 0 0 0 18 19 1 0 0 0 0 20 26 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 25 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002039
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	356.16
ALogP	0.1161
MLogP	3.33
XLogP	5.806
HDA	3
HBD	0
Rotatable Bonds	7
TPSA	51.78
RO5 Violation	1