NPASS drugs

Drug Information

Drug ID:	NPD5425
Drug Name:	NSD-721
Molecular Formula:	C23H19N3O
Canonical SMILES:	N#Cc1ccccc1c1cccc(c1)n1cnc2c1ccc(c2)C(O)(C)C
Standard InCHI:	InChI=1S/C23H19N3O/c1-23(2,27)18-10-11-22-21(13-18)25-15-26(22)19-8-5-7-16(12-19)20-9-4-3-6-17(20)14-24/h3-13,15,27H,1-2H3
Standard InCHIKey:	HLKYSQGBIIIQJN-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5425

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	505
0.1-0.2	3122
0.2-0.3	10584
0.3-0.4	11931
0.4-0.5	2459
0.5-0.6	1573
0.6-0.7	701
0.7-0.8	15
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	0.7406	NPC471603
Intermediate Similarity	0.7389	NPC195314
Intermediate Similarity	0.7228	NPC472289
Intermediate Similarity	0.7211	NPC300238
Intermediate Similarity	0.7178	NPC254762
Intermediate Similarity	0.7149	NPC30540
Intermediate Similarity	0.7107	NPC317054
Intermediate Similarity	0.7075	NPC475070
Intermediate Similarity	0.7056	NPC39092
Intermediate Similarity	0.7051	NPC282247
Intermediate Similarity	0.704	NPC313884
Intermediate Similarity	0.704	NPC98371
Intermediate Similarity	0.7021	NPC288445
Intermediate Similarity	0.7009	NPC2497
Intermediate Similarity	0.7009	NPC227908
Remote Similarity	0.6959	NPC242923
Remote Similarity	0.6954	NPC164664
Remote Similarity	0.6933	NPC103687
Remote Similarity	0.6933	NPC132631
Remote Similarity	0.6931	NPC477891
Remote Similarity	0.6927	NPC294620
Remote Similarity	0.692	NPC130570
Remote Similarity	0.6884	NPC208060
Remote Similarity	0.6875	NPC324149
Remote Similarity	0.6872	NPC474916
Remote Similarity	0.687	NPC263937
Remote Similarity	0.687	NPC94428
Remote Similarity	0.686	NPC95783
Remote Similarity	0.6854	NPC54537
Remote Similarity	0.6834	NPC158129
Remote Similarity	0.6829	NPC476319
Remote Similarity	0.6822	NPC211813
Remote Similarity	0.6812	NPC246700
Remote Similarity	0.6804	NPC129721
Remote Similarity	0.6791	NPC200836
Remote Similarity	0.6791	NPC477135
Remote Similarity	0.6786	NPC86078
Remote Similarity	0.6766	NPC171393
Remote Similarity	0.6766	NPC295452
Remote Similarity	0.6765	NPC144114
Remote Similarity	0.6758	NPC5145
Remote Similarity	0.675	NPC105758
Remote Similarity	0.675	NPC476686
Remote Similarity	0.675	NPC476688
Remote Similarity	0.6748	NPC476341
Remote Similarity	0.6748	NPC15102
Remote Similarity	0.6742	NPC31700
Remote Similarity	0.6736	NPC472066
Remote Similarity	0.6736	NPC472067
Remote Similarity	0.6736	NPC472031
Remote Similarity	0.6735	NPC131718
Remote Similarity	0.6734	NPC278874
Remote Similarity	0.6732	NPC48938
Remote Similarity	0.6732	NPC19679
Remote Similarity	0.6726	NPC476041
Remote Similarity	0.6726	NPC304926
Remote Similarity	0.6716	NPC313791
Remote Similarity	0.6716	NPC471294
Remote Similarity	0.6714	NPC265576
Remote Similarity	0.6714	NPC212213
Remote Similarity	0.6714	NPC102008
Remote Similarity	0.6713	NPC53144
Remote Similarity	0.6702	NPC114209
Remote Similarity	0.67	NPC326575
Remote Similarity	0.6697	NPC473362
Remote Similarity	0.6697	NPC166492
Remote Similarity	0.6683	NPC98187
Remote Similarity	0.6683	NPC314394
Remote Similarity	0.6681	NPC187145
Remote Similarity	0.6667	NPC474188
Remote Similarity	0.6667	NPC57398
Remote Similarity	0.6667	NPC308906
Remote Similarity	0.6653	NPC472068
Remote Similarity	0.6652	NPC158055
Remote Similarity	0.6652	NPC156003
Remote Similarity	0.6651	NPC128751
Remote Similarity	0.6651	NPC476121
Remote Similarity	0.6651	NPC476124
Remote Similarity	0.665	NPC81229
Remote Similarity	0.665	NPC317430
Remote Similarity	0.665	NPC56618
Remote Similarity	0.665	NPC150048
Remote Similarity	0.665	NPC255229
Remote Similarity	0.665	NPC203754
Remote Similarity	0.665	NPC134586
Remote Similarity	0.6635	NPC314573
Remote Similarity	0.6635	NPC99666
Remote Similarity	0.6635	NPC171171
Remote Similarity	0.6623	NPC116622
Remote Similarity	0.662	NPC242209
Remote Similarity	0.6619	NPC106833
Remote Similarity	0.6619	NPC469497
Remote Similarity	0.6618	NPC211997
Remote Similarity	0.6618	NPC203635
Remote Similarity	0.6617	NPC194411
Remote Similarity	0.6616	NPC224632
Remote Similarity	0.6615	NPC476219
Remote Similarity	0.6605	NPC476167
Remote Similarity	0.6604	NPC473178
Remote Similarity	0.6604	NPC329541
Remote Similarity	0.6591	NPC71238
Remote Similarity	0.6589	NPC153042
Remote Similarity	0.6587	NPC62510
Remote Similarity	0.6585	NPC133261
Remote Similarity	0.6585	NPC88363
Remote Similarity	0.6585	NPC176199
Remote Similarity	0.6585	NPC215795
Remote Similarity	0.6583	NPC102423
Remote Similarity	0.6582	NPC141353
Remote Similarity	0.6578	NPC150259
Remote Similarity	0.6577	NPC208284
Remote Similarity	0.6573	NPC280638
Remote Similarity	0.657	NPC243058
Remote Similarity	0.6569	NPC472122
Remote Similarity	0.6569	NPC24594
Remote Similarity	0.6567	NPC63751
Remote Similarity	0.656	NPC223427
Remote Similarity	0.6558	NPC239954
Remote Similarity	0.6558	NPC192315
Remote Similarity	0.6542	NPC205403
Remote Similarity	0.6538	NPC204717
Remote Similarity	0.6538	NPC190007
Remote Similarity	0.6535	NPC280548
Remote Similarity	0.6532	NPC85273
Remote Similarity	0.6531	NPC476297
Remote Similarity	0.653	NPC470505
Remote Similarity	0.653	NPC470500
Remote Similarity	0.6526	NPC198673
Remote Similarity	0.652	NPC193267
Remote Similarity	0.652	NPC213530
Remote Similarity	0.652	NPC250178
Remote Similarity	0.652	NPC275305
Remote Similarity	0.652	NPC37423
Remote Similarity	0.6517	NPC49217
Remote Similarity	0.6515	NPC230869
Remote Similarity	0.6507	NPC94943
Remote Similarity	0.6507	NPC314002
Remote Similarity	0.6502	NPC54981
Remote Similarity	0.65	NPC476118
Remote Similarity	0.65	NPC478182
Remote Similarity	0.65	NPC475288
Remote Similarity	0.6497	NPC51054
Remote Similarity	0.6494	NPC214980
Remote Similarity	0.649	NPC220765
Remote Similarity	0.6489	NPC250835
Remote Similarity	0.6484	NPC475774
Remote Similarity	0.6481	NPC168911
Remote Similarity	0.6481	NPC69843
Remote Similarity	0.648	NPC73952
Remote Similarity	0.648	NPC25008
Remote Similarity	0.648	NPC469763
Remote Similarity	0.648	NPC259644
Remote Similarity	0.648	NPC469786
Remote Similarity	0.648	NPC469765
Remote Similarity	0.648	NPC469760
Remote Similarity	0.6476	NPC90415
Remote Similarity	0.6473	NPC15840
Remote Similarity	0.6473	NPC187827
Remote Similarity	0.6473	NPC472105
Remote Similarity	0.6471	NPC474409
Remote Similarity	0.6468	NPC469308
Remote Similarity	0.6466	NPC107160
Remote Similarity	0.6466	NPC6215
Remote Similarity	0.646	NPC62995
Remote Similarity	0.6459	NPC284678
Remote Similarity	0.6456	NPC68354
Remote Similarity	0.6456	NPC59269
Remote Similarity	0.6455	NPC314648
Remote Similarity	0.6455	NPC472259
Remote Similarity	0.6453	NPC21461
Remote Similarity	0.6452	NPC32200
Remote Similarity	0.6452	NPC476175
Remote Similarity	0.645	NPC470203
Remote Similarity	0.6447	NPC80597
Remote Similarity	0.6447	NPC212376
Remote Similarity	0.6447	NPC70922
Remote Similarity	0.6447	NPC75540
Remote Similarity	0.6447	NPC211572
Remote Similarity	0.6446	NPC107836
Remote Similarity	0.6445	NPC46580
Remote Similarity	0.6443	NPC470111
Remote Similarity	0.6441	NPC82548
Remote Similarity	0.6439	NPC189812
Remote Similarity	0.6439	NPC469938
Remote Similarity	0.6439	NPC329688
Remote Similarity	0.6437	NPC63109
Remote Similarity	0.6436	NPC474561
Remote Similarity	0.6436	NPC49954
Remote Similarity	0.6435	NPC77555
Remote Similarity	0.6432	NPC92796
Remote Similarity	0.6432	NPC135141
Remote Similarity	0.6429	NPC188387
Remote Similarity	0.6429	NPC473189
Remote Similarity	0.6429	NPC163421
Remote Similarity	0.6429	NPC469975
Remote Similarity	0.6425	NPC472443
Remote Similarity	0.6425	NPC475841
Remote Similarity	0.6425	NPC474145
Remote Similarity	0.6422	NPC176538
Remote Similarity	0.6422	NPC249040

Drug Structure

NPD5425 OpenBabel08211708292D 28 31 0 0 0 0 0 0 0 0999 V2000 4.7990 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0559 -0.0523 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 -4.3301 1.5000 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 -5.1962 0.0000 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 -0.8660 -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 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 -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 -1.5000 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 -2.5981 -0.5000 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 2.8698 -0.8226 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 -3.4641 0.0000 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 3.8480 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 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 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1570 -1.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1352 -2.1894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 17 2 0 0 0 0 7 16 1 0 0 0 0 8 19 2 0 0 0 0 9 20 2 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 18 2 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 24 3 0 0 0 0 15 25 2 0 0 0 0 15 26 1 0 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 18 23 1 0 0 0 0 19 26 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 27 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009953
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	353.15
ALogP	0.1817
MLogP	3.55
XLogP	6.277
HDA	4
HBD	1
Rotatable Bonds	6
TPSA	61.32
RO5 Violation	1