NPASS drugs

Drug Information

Drug ID:	NPD2245
Drug Name:	NW-3509
Molecular Formula:	C16H26N2O2
Canonical SMILES:	CCCCOc1cccc(c1)CCNCC(=O)N(C)C
Standard InCHI:	InChI=1S/C16H26N2O2/c1-4-5-11-20-15-8-6-7-14(12-15)9-10-17-13-16(19)18(2)3/h6-8,12,17H,4-5,9-11,13H2,1-3H3
Standard InCHIKey:	GRHBODILPPXVKN-UHFFFAOYSA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2245

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	113
0.1-0.2	967
0.2-0.3	5459
0.3-0.4	7570
0.4-0.5	5131
0.5-0.6	9710
0.6-0.7	1828
0.7-0.8	111
0.8-0.85	1
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	0.8106	NPC298486
Intermediate Similarity	0.7891	NPC26524
Intermediate Similarity	0.7874	NPC21890
Intermediate Similarity	0.7847	NPC308571
Intermediate Similarity	0.7808	NPC189908
Intermediate Similarity	0.7778	NPC328267
Intermediate Similarity	0.7754	NPC283079
Intermediate Similarity	0.7652	NPC120075
Intermediate Similarity	0.7571	NPC262641
Intermediate Similarity	0.7559	NPC186469
Intermediate Similarity	0.754	NPC42383
Intermediate Similarity	0.7536	NPC141739
Intermediate Similarity	0.7536	NPC136112
Intermediate Similarity	0.7536	NPC320242
Intermediate Similarity	0.7534	NPC323204
Intermediate Similarity	0.7518	NPC217277
Intermediate Similarity	0.75	NPC211992
Intermediate Similarity	0.75	NPC97811
Intermediate Similarity	0.75	NPC307682
Intermediate Similarity	0.75	NPC471306
Intermediate Similarity	0.75	NPC471321
Intermediate Similarity	0.7482	NPC218323
Intermediate Similarity	0.7467	NPC324081
Intermediate Similarity	0.7448	NPC318591
Intermediate Similarity	0.7448	NPC231163
Intermediate Similarity	0.7429	NPC172403
Intermediate Similarity	0.7413	NPC160692
Intermediate Similarity	0.7397	NPC128877
Intermediate Similarity	0.7388	NPC137096
Intermediate Similarity	0.7353	NPC321133
Intermediate Similarity	0.7343	NPC247018
Intermediate Similarity	0.7343	NPC307123
Intermediate Similarity	0.7343	NPC97870
Intermediate Similarity	0.7329	NPC253429
Intermediate Similarity	0.731	NPC235633
Intermediate Similarity	0.7297	NPC204546
Intermediate Similarity	0.7284	NPC164608
Intermediate Similarity	0.7279	NPC231572
Intermediate Similarity	0.7266	NPC13020
Intermediate Similarity	0.7266	NPC140359
Intermediate Similarity	0.726	NPC231884
Intermediate Similarity	0.726	NPC167944
Intermediate Similarity	0.726	NPC42793
Intermediate Similarity	0.7233	NPC254700
Intermediate Similarity	0.7226	NPC53596
Intermediate Similarity	0.7226	NPC471308
Intermediate Similarity	0.7226	NPC263835
Intermediate Similarity	0.7226	NPC160120
Intermediate Similarity	0.7226	NPC17388
Intermediate Similarity	0.7226	NPC289330
Intermediate Similarity	0.7214	NPC105513
Intermediate Similarity	0.7211	NPC252107
Intermediate Similarity	0.7203	NPC160193
Intermediate Similarity	0.7192	NPC11147
Intermediate Similarity	0.7172	NPC266425
Intermediate Similarity	0.7171	NPC296085
Intermediate Similarity	0.7143	NPC99078
Intermediate Similarity	0.7143	NPC137172
Intermediate Similarity	0.7143	NPC145446
Intermediate Similarity	0.7143	NPC138083
Intermediate Similarity	0.7143	NPC106606
Intermediate Similarity	0.7134	NPC319320
Intermediate Similarity	0.7134	NPC287757
Intermediate Similarity	0.7132	NPC473855
Intermediate Similarity	0.7108	NPC32064
Intermediate Similarity	0.7105	NPC9373
Intermediate Similarity	0.7103	NPC118419
Intermediate Similarity	0.7103	NPC318862
Intermediate Similarity	0.7103	NPC470392
Intermediate Similarity	0.7095	NPC28641
Intermediate Similarity	0.7095	NPC194359
Intermediate Similarity	0.7095	NPC95366
Intermediate Similarity	0.7095	NPC248505
Intermediate Similarity	0.7095	NPC220923
Intermediate Similarity	0.7095	NPC225745
Intermediate Similarity	0.7095	NPC470707
Intermediate Similarity	0.7083	NPC135173
Intermediate Similarity	0.7081	NPC475393
Intermediate Similarity	0.708	NPC85276
Intermediate Similarity	0.7075	NPC205178
Intermediate Similarity	0.7075	NPC277042
Intermediate Similarity	0.7075	NPC96406
Intermediate Similarity	0.7075	NPC180647
Intermediate Similarity	0.7075	NPC73883
Intermediate Similarity	0.7075	NPC230698
Intermediate Similarity	0.7075	NPC136330
Intermediate Similarity	0.7075	NPC255817
Intermediate Similarity	0.7075	NPC196609
Intermediate Similarity	0.7075	NPC251454
Intermediate Similarity	0.7071	NPC471314
Intermediate Similarity	0.7071	NPC471315
Intermediate Similarity	0.7063	NPC291847
Intermediate Similarity	0.7063	NPC470161
Intermediate Similarity	0.7059	NPC71629
Intermediate Similarity	0.7055	NPC132308
Intermediate Similarity	0.7042	NPC124776
Intermediate Similarity	0.7034	NPC326599
Intermediate Similarity	0.7034	NPC329595
Intermediate Similarity	0.7032	NPC207824
Intermediate Similarity	0.7032	NPC60538
Intermediate Similarity	0.7027	NPC470249
Intermediate Similarity	0.7021	NPC255253
Intermediate Similarity	0.7007	NPC94280
Intermediate Similarity	0.7007	NPC159150
Intermediate Similarity	0.7007	NPC328419
Intermediate Similarity	0.7007	NPC103947
Intermediate Similarity	0.7007	NPC167096
Intermediate Similarity	0.7007	NPC193673
Intermediate Similarity	0.7007	NPC45783
Intermediate Similarity	0.7	NPC314682
Intermediate Similarity	0.7	NPC276120
Intermediate Similarity	0.7	NPC470393
Remote Similarity	0.6993	NPC301713
Remote Similarity	0.6993	NPC322366
Remote Similarity	0.6987	NPC13397
Remote Similarity	0.6987	NPC469711
Remote Similarity	0.6977	NPC68055
Remote Similarity	0.6975	NPC124433
Remote Similarity	0.6975	NPC293871
Remote Similarity	0.6966	NPC474087
Remote Similarity	0.6959	NPC196708
Remote Similarity	0.6957	NPC472923
Remote Similarity	0.6954	NPC328750
Remote Similarity	0.6954	NPC188163
Remote Similarity	0.6954	NPC474915
Remote Similarity	0.6954	NPC213206
Remote Similarity	0.6948	NPC473934
Remote Similarity	0.6944	NPC153990
Remote Similarity	0.6943	NPC277669
Remote Similarity	0.6943	NPC76213
Remote Similarity	0.6941	NPC299806
Remote Similarity	0.6939	NPC325568
Remote Similarity	0.6929	NPC318357
Remote Similarity	0.6929	NPC313918
Remote Similarity	0.6928	NPC294249
Remote Similarity	0.6923	NPC108875
Remote Similarity	0.6923	NPC110131
Remote Similarity	0.6923	NPC38079
Remote Similarity	0.6918	NPC476570
Remote Similarity	0.6918	NPC80129
Remote Similarity	0.6918	NPC187022
Remote Similarity	0.6918	NPC257390
Remote Similarity	0.6917	NPC24777
Remote Similarity	0.6906	NPC43275
Remote Similarity	0.6906	NPC98748
Remote Similarity	0.6899	NPC206372
Remote Similarity	0.6899	NPC203424
Remote Similarity	0.6894	NPC157473
Remote Similarity	0.6894	NPC258171
Remote Similarity	0.6894	NPC151530
Remote Similarity	0.6892	NPC29650
Remote Similarity	0.6889	NPC280760
Remote Similarity	0.6887	NPC189724
Remote Similarity	0.6887	NPC83289
Remote Similarity	0.6887	NPC212850
Remote Similarity	0.6883	NPC130926
Remote Similarity	0.6879	NPC47672
Remote Similarity	0.6875	NPC476443
Remote Similarity	0.6875	NPC471576
Remote Similarity	0.6875	NPC236347
Remote Similarity	0.6875	NPC133817
Remote Similarity	0.6875	NPC323775
Remote Similarity	0.6871	NPC217574
Remote Similarity	0.6867	NPC193528
Remote Similarity	0.6867	NPC214036
Remote Similarity	0.6867	NPC113236
Remote Similarity	0.6866	NPC95977
Remote Similarity	0.6861	NPC213
Remote Similarity	0.6861	NPC10286
Remote Similarity	0.6859	NPC76412
Remote Similarity	0.6857	NPC471504
Remote Similarity	0.6857	NPC473290
Remote Similarity	0.6855	NPC233926
Remote Similarity	0.6855	NPC2295
Remote Similarity	0.6855	NPC477564
Remote Similarity	0.6853	NPC272463
Remote Similarity	0.6846	NPC138365
Remote Similarity	0.6846	NPC237227
Remote Similarity	0.6846	NPC192596
Remote Similarity	0.6842	NPC66518
Remote Similarity	0.6842	NPC470925
Remote Similarity	0.6838	NPC303522
Remote Similarity	0.6829	NPC186617
Remote Similarity	0.6829	NPC469505
Remote Similarity	0.6824	NPC169766
Remote Similarity	0.6818	NPC176971
Remote Similarity	0.6815	NPC470088
Remote Similarity	0.6815	NPC166837
Remote Similarity	0.6809	NPC322569
Remote Similarity	0.68	NPC131204
Remote Similarity	0.68	NPC64066
Remote Similarity	0.68	NPC301050
Remote Similarity	0.68	NPC7018
Remote Similarity	0.68	NPC470248
Remote Similarity	0.6797	NPC266741
Remote Similarity	0.6797	NPC95755
Remote Similarity	0.6794	NPC283546
Remote Similarity	0.6792	NPC114124
Remote Similarity	0.6788	NPC473693
Remote Similarity	0.6788	NPC471568

Drug Structure

NPD2245 OpenBabel08211701392D 21 21 0 0 0 0 0 0 0 0999 V2000 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 -0.0000 -2.0000 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 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 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 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008783
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	278.20
ALogP	-1.4524
MLogP	2.78
XLogP	2.888
HDA	3
HBD	1
Rotatable Bonds	13
TPSA	41.57
RO5 Violation	0