NPASS drugs

Drug Information

Drug ID:	NPD3156
Drug Name:	KU-1257
Molecular Formula:	C18H29N3O2
Canonical SMILES:	CCN=C(NCCCOc1cccc(c1)CN1CCCCC1)O
Standard InCHI:	InChI=1S/C18H29N3O2/c1-2-19-18(22)20-10-7-13-23-17-9-6-8-16(14-17)15-21-11-4-3-5-12-21/h6,8-9,14H,2-5,7,10-13,15H2,1H3,(H2,19,20,22)
Standard InCHIKey:	SVCQBXMFONNZHX-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3156

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	127
0.1-0.2	1152
0.2-0.3	7582
0.3-0.4	5264
0.4-0.5	7179
0.5-0.6	8276
0.6-0.7	1225
0.7-0.8	82
0.8-0.85	1
0.85-0.9	0
0.9-0.95	2
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	0.9015	NPC471321
High Similarity	0.9015	NPC471306
Intermediate Similarity	0.8088	NPC217277
Intermediate Similarity	0.7664	NPC289330
Intermediate Similarity	0.7664	NPC160120
Intermediate Similarity	0.7664	NPC53596
Intermediate Similarity	0.7664	NPC17388
Intermediate Similarity	0.7664	NPC471308
Intermediate Similarity	0.7626	NPC471314
Intermediate Similarity	0.7626	NPC471315
Intermediate Similarity	0.7586	NPC160692
Intermediate Similarity	0.75	NPC253429
Intermediate Similarity	0.7483	NPC172403
Intermediate Similarity	0.7447	NPC328267
Intermediate Similarity	0.7419	NPC207824
Intermediate Similarity	0.7419	NPC60538
Intermediate Similarity	0.741	NPC263835
Intermediate Similarity	0.7383	NPC231163
Intermediate Similarity	0.7383	NPC318591
Intermediate Similarity	0.7379	NPC160193
Intermediate Similarity	0.7372	NPC13397
Intermediate Similarity	0.7365	NPC237227
Intermediate Similarity	0.7343	NPC320242
Intermediate Similarity	0.7343	NPC136112
Intermediate Similarity	0.7343	NPC141739
Intermediate Similarity	0.7342	NPC2295
Intermediate Similarity	0.7342	NPC477564
Intermediate Similarity	0.7325	NPC277669
Intermediate Similarity	0.7325	NPC76213
Intermediate Similarity	0.732	NPC294249
Intermediate Similarity	0.7286	NPC321133
Intermediate Similarity	0.7279	NPC26524
Intermediate Similarity	0.7279	NPC307123
Intermediate Similarity	0.7279	NPC97870
Intermediate Similarity	0.7279	NPC247018
Intermediate Similarity	0.7254	NPC298486
Intermediate Similarity	0.7239	NPC475393
Intermediate Similarity	0.72	NPC301050
Intermediate Similarity	0.72	NPC131204
Intermediate Similarity	0.7179	NPC476151
Intermediate Similarity	0.7171	NPC314682
Intermediate Similarity	0.7161	NPC130926
Intermediate Similarity	0.7161	NPC185838
Intermediate Similarity	0.7152	NPC274026
Intermediate Similarity	0.7143	NPC29647
Intermediate Similarity	0.7134	NPC124433
Intermediate Similarity	0.7134	NPC76412
Intermediate Similarity	0.7134	NPC293871
Intermediate Similarity	0.7132	NPC21890
Intermediate Similarity	0.7124	NPC328750
Intermediate Similarity	0.7124	NPC474915
Intermediate Similarity	0.7124	NPC213206
Intermediate Similarity	0.7124	NPC188163
Intermediate Similarity	0.7099	NPC79328
Intermediate Similarity	0.7095	NPC308885
Intermediate Similarity	0.7095	NPC255550
Intermediate Similarity	0.7092	NPC256369
Intermediate Similarity	0.709	NPC186469
Intermediate Similarity	0.7089	NPC477565
Intermediate Similarity	0.7089	NPC103379
Intermediate Similarity	0.7083	NPC108434
Intermediate Similarity	0.7083	NPC475215
Intermediate Similarity	0.7081	NPC187022
Intermediate Similarity	0.7081	NPC80129
Intermediate Similarity	0.707	NPC321505
Intermediate Similarity	0.707	NPC191376
Intermediate Similarity	0.707	NPC179825
Intermediate Similarity	0.7068	NPC42383
Intermediate Similarity	0.7063	NPC133011
Intermediate Similarity	0.7063	NPC82285
Intermediate Similarity	0.7059	NPC95977
Intermediate Similarity	0.7047	NPC93882
Intermediate Similarity	0.7047	NPC130595
Intermediate Similarity	0.7044	NPC47672
Intermediate Similarity	0.7032	NPC78530
Intermediate Similarity	0.7025	NPC476571
Intermediate Similarity	0.7025	NPC147390
Intermediate Similarity	0.7025	NPC135538
Intermediate Similarity	0.7025	NPC428
Intermediate Similarity	0.7025	NPC246587
Intermediate Similarity	0.7025	NPC24233
Intermediate Similarity	0.7019	NPC233926
Intermediate Similarity	0.7	NPC6854
Intermediate Similarity	0.7	NPC313737
Intermediate Similarity	0.7	NPC285078
Remote Similarity	0.6988	NPC4138
Remote Similarity	0.6988	NPC284183
Remote Similarity	0.6988	NPC121275
Remote Similarity	0.6986	NPC318965
Remote Similarity	0.6974	NPC416184
Remote Similarity	0.6974	NPC7018
Remote Similarity	0.6972	NPC43275
Remote Similarity	0.6962	NPC16107
Remote Similarity	0.6962	NPC210437
Remote Similarity	0.6962	NPC476144
Remote Similarity	0.6962	NPC106295
Remote Similarity	0.6962	NPC51957
Remote Similarity	0.6954	NPC218530
Remote Similarity	0.695	NPC120075
Remote Similarity	0.6948	NPC83289
Remote Similarity	0.6948	NPC212850
Remote Similarity	0.6948	NPC189724
Remote Similarity	0.6946	NPC195392
Remote Similarity	0.6944	NPC211992
Remote Similarity	0.6943	NPC110337
Remote Similarity	0.6939	NPC218323
Remote Similarity	0.6939	NPC301713
Remote Similarity	0.6933	NPC126519
Remote Similarity	0.6933	NPC37205
Remote Similarity	0.6933	NPC25084
Remote Similarity	0.6933	NPC274732
Remote Similarity	0.6933	NPC147091
Remote Similarity	0.6933	NPC170503
Remote Similarity	0.6933	NPC160931
Remote Similarity	0.6933	NPC247639
Remote Similarity	0.6933	NPC203784
Remote Similarity	0.6928	NPC471316
Remote Similarity	0.6923	NPC476567
Remote Similarity	0.6923	NPC136860
Remote Similarity	0.6923	NPC109925
Remote Similarity	0.6923	NPC128019
Remote Similarity	0.6918	NPC7467
Remote Similarity	0.6914	NPC315257
Remote Similarity	0.6914	NPC156311
Remote Similarity	0.6912	NPC97811
Remote Similarity	0.6903	NPC470925
Remote Similarity	0.6903	NPC204546
Remote Similarity	0.6903	NPC323204
Remote Similarity	0.6892	NPC251571
Remote Similarity	0.689	NPC148014
Remote Similarity	0.689	NPC65490
Remote Similarity	0.689	NPC315707
Remote Similarity	0.689	NPC78359
Remote Similarity	0.689	NPC129603
Remote Similarity	0.689	NPC40389
Remote Similarity	0.6886	NPC209377
Remote Similarity	0.6884	NPC166837
Remote Similarity	0.6883	NPC231572
Remote Similarity	0.6883	NPC36434
Remote Similarity	0.6879	NPC243454
Remote Similarity	0.6879	NPC475479
Remote Similarity	0.6875	NPC318357
Remote Similarity	0.6871	NPC39701
Remote Similarity	0.6871	NPC207757
Remote Similarity	0.6871	NPC2413
Remote Similarity	0.6871	NPC110416
Remote Similarity	0.6871	NPC295691
Remote Similarity	0.6871	NPC184026
Remote Similarity	0.6871	NPC189266
Remote Similarity	0.6871	NPC249797
Remote Similarity	0.6871	NPC469817
Remote Similarity	0.6871	NPC127674
Remote Similarity	0.6871	NPC172765
Remote Similarity	0.6871	NPC193949
Remote Similarity	0.6871	NPC278799
Remote Similarity	0.6871	NPC276588
Remote Similarity	0.6871	NPC54379
Remote Similarity	0.6871	NPC5238
Remote Similarity	0.6871	NPC204828
Remote Similarity	0.6852	NPC148898
Remote Similarity	0.6849	NPC140359
Remote Similarity	0.6849	NPC13020
Remote Similarity	0.6849	NPC211218
Remote Similarity	0.6848	NPC22014
Remote Similarity	0.6848	NPC92191
Remote Similarity	0.6848	NPC59028
Remote Similarity	0.6848	NPC7393
Remote Similarity	0.6846	NPC155838
Remote Similarity	0.6845	NPC256012
Remote Similarity	0.6845	NPC317272
Remote Similarity	0.6845	NPC240841
Remote Similarity	0.6845	NPC268503
Remote Similarity	0.6845	NPC35627
Remote Similarity	0.6845	NPC223077
Remote Similarity	0.6845	NPC476573
Remote Similarity	0.6845	NPC56887
Remote Similarity	0.6845	NPC193853
Remote Similarity	0.6845	NPC250846
Remote Similarity	0.6845	NPC42549
Remote Similarity	0.6845	NPC81247
Remote Similarity	0.6839	NPC239584
Remote Similarity	0.6839	NPC298821
Remote Similarity	0.6832	NPC220858
Remote Similarity	0.6832	NPC97221
Remote Similarity	0.6832	NPC88249
Remote Similarity	0.6832	NPC192768
Remote Similarity	0.6832	NPC151895
Remote Similarity	0.6831	NPC323948
Remote Similarity	0.6831	NPC137096
Remote Similarity	0.6821	NPC300020
Remote Similarity	0.6821	NPC33338
Remote Similarity	0.6821	NPC302171
Remote Similarity	0.6821	NPC118419
Remote Similarity	0.6818	NPC193528
Remote Similarity	0.6815	NPC135349
Remote Similarity	0.6813	NPC475959
Remote Similarity	0.6809	NPC303370
Remote Similarity	0.6807	NPC18402
Remote Similarity	0.6806	NPC326232
Remote Similarity	0.6805	NPC85482

Drug Structure

NPD3156 OpenBabel08211702562D 25 26 0 0 0 0 0 0 0 0999 V2000 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 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 5.1962 -0.0000 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 0.8660 1.5000 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 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 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 4.3301 -0.5000 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 -1.7321 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 2.5981 -0.5000 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 0.0000 -0.0000 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 -5.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 21 1 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 17 23 1 0 0 0 0 18 19 2 3 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 20 24 1 0 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013879
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	319.23
ALogP	-1.1809
MLogP	2.89
XLogP	3.359
HDA	4
HBD	2
Rotatable Bonds	11
TPSA	57.09
RO5 Violation	0