NPASS drugs

Drug Information

Drug ID:	NPD3706
Drug Name:
Molecular Formula:	C19H31N3O
Canonical SMILES:	O=C(N1CCC(CC1)c1cnc[nH]1)CCCCC1CCCCC1
Standard InCHI:	InChI=1S/C19H31N3O/c23-19(9-5-4-8-16-6-2-1-3-7-16)22-12-10-17(11-13-22)18-14-20-15-21-18/h14-17H,1-13H2,(H,20,21)
Standard InCHIKey:	YTCGNPGLMAECND-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3706

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	320
0.1-0.2	9817
0.2-0.3	16242
0.3-0.4	2401
0.4-0.5	1537
0.5-0.6	512
0.6-0.7	49
0.7-0.8	12
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	0.756	NPC477118
Intermediate Similarity	0.7515	NPC477120
Intermediate Similarity	0.7325	NPC60537
Intermediate Similarity	0.731	NPC235501
Intermediate Similarity	0.731	NPC25465
Intermediate Similarity	0.7305	NPC477119
Intermediate Similarity	0.7152	NPC286696
Intermediate Similarity	0.7067	NPC237812
Intermediate Similarity	0.7067	NPC18223
Intermediate Similarity	0.7039	NPC185903
Intermediate Similarity	0.7029	NPC327613
Intermediate Similarity	0.7015	NPC155498
Remote Similarity	0.6992	NPC111132
Remote Similarity	0.6923	NPC327477
Remote Similarity	0.6918	NPC180462
Remote Similarity	0.6781	NPC15566
Remote Similarity	0.677	NPC282531
Remote Similarity	0.6753	NPC210947
Remote Similarity	0.6752	NPC174020
Remote Similarity	0.6711	NPC126634
Remote Similarity	0.6593	NPC326248
Remote Similarity	0.6593	NPC187191
Remote Similarity	0.6591	NPC9639
Remote Similarity	0.6564	NPC238945
Remote Similarity	0.6448	NPC201900
Remote Similarity	0.6406	NPC116555
Remote Similarity	0.6405	NPC470138
Remote Similarity	0.6392	NPC167285
Remote Similarity	0.6347	NPC472833
Remote Similarity	0.6346	NPC470140
Remote Similarity	0.6331	NPC18308
Remote Similarity	0.6331	NPC472832
Remote Similarity	0.6329	NPC470139
Remote Similarity	0.6308	NPC54981
Remote Similarity	0.6304	NPC273327
Remote Similarity	0.6296	NPC197068
Remote Similarity	0.6289	NPC76544
Remote Similarity	0.6289	NPC226184
Remote Similarity	0.6275	NPC323244
Remote Similarity	0.627	NPC313504
Remote Similarity	0.6221	NPC470203
Remote Similarity	0.6167	NPC16659
Remote Similarity	0.6163	NPC470204
Remote Similarity	0.6154	NPC328924
Remote Similarity	0.6154	NPC71238
Remote Similarity	0.6121	NPC244700
Remote Similarity	0.6111	NPC265710
Remote Similarity	0.6111	NPC8590
Remote Similarity	0.6099	NPC476099
Remote Similarity	0.607	NPC267811
Remote Similarity	0.6066	NPC228835
Remote Similarity	0.6058	NPC69843
Remote Similarity	0.6056	NPC240088
Remote Similarity	0.6056	NPC473380
Remote Similarity	0.6034	NPC317054
Remote Similarity	0.6026	NPC243319
Remote Similarity	0.6025	NPC296437
Remote Similarity	0.6022	NPC11126
Remote Similarity	0.6012	NPC300238
Remote Similarity	0.6	NPC252603
Remote Similarity	0.6	NPC473376
Remote Similarity	0.5946	NPC148385
Remote Similarity	0.5938	NPC474389
Remote Similarity	0.592	NPC282247
Remote Similarity	0.5915	NPC476433
Remote Similarity	0.5915	NPC476528
Remote Similarity	0.5914	NPC476527
Remote Similarity	0.589	NPC470266
Remote Similarity	0.5886	NPC122141
Remote Similarity	0.5882	NPC17059
Remote Similarity	0.5882	NPC473646
Remote Similarity	0.5879	NPC476522
Remote Similarity	0.5879	NPC476013
Remote Similarity	0.5879	NPC474986
Remote Similarity	0.5868	NPC476408
Remote Similarity	0.5867	NPC68938
Remote Similarity	0.586	NPC99939
Remote Similarity	0.586	NPC308931
Remote Similarity	0.5846	NPC54537
Remote Similarity	0.5846	NPC469308
Remote Similarity	0.5843	NPC56233
Remote Similarity	0.5843	NPC476521
Remote Similarity	0.5829	NPC135601
Remote Similarity	0.5829	NPC141612
Remote Similarity	0.5829	NPC17273
Remote Similarity	0.5829	NPC94752
Remote Similarity	0.5824	NPC114209
Remote Similarity	0.5821	NPC477419
Remote Similarity	0.5821	NPC477417
Remote Similarity	0.5806	NPC21429
Remote Similarity	0.5787	NPC317701
Remote Similarity	0.5784	NPC307191
Remote Similarity	0.5784	NPC147983
Remote Similarity	0.5784	NPC177996
Remote Similarity	0.5784	NPC191415
Remote Similarity	0.5783	NPC476520
Remote Similarity	0.5783	NPC217656
Remote Similarity	0.5771	NPC124276
Remote Similarity	0.5764	NPC54744
Remote Similarity	0.5753	NPC102755
Remote Similarity	0.5731	NPC469811
Remote Similarity	0.5723	NPC472834
Remote Similarity	0.5722	NPC174281
Remote Similarity	0.5722	NPC475286
Remote Similarity	0.5714	NPC161861
Remote Similarity	0.5708	NPC171393
Remote Similarity	0.5708	NPC295452
Remote Similarity	0.5707	NPC470731
Remote Similarity	0.5707	NPC470732
Remote Similarity	0.5706	NPC470440
Remote Similarity	0.5701	NPC267078
Remote Similarity	0.5701	NPC935
Remote Similarity	0.5699	NPC294693
Remote Similarity	0.5698	NPC321911
Remote Similarity	0.569	NPC325903
Remote Similarity	0.5674	NPC474357
Remote Similarity	0.5673	NPC63545
Remote Similarity	0.567	NPC329765
Remote Similarity	0.567	NPC476526
Remote Similarity	0.567	NPC48117
Remote Similarity	0.5665	NPC320968
Remote Similarity	0.5665	NPC72956
Remote Similarity	0.5663	NPC136957
Remote Similarity	0.5663	NPC65408
Remote Similarity	0.5663	NPC19696
Remote Similarity	0.5661	NPC62749
Remote Similarity	0.5659	NPC54214
Remote Similarity	0.5658	NPC278549
Remote Similarity	0.5654	NPC470323
Remote Similarity	0.565	NPC474492
Remote Similarity	0.5648	NPC188821
Remote Similarity	0.5648	NPC474180
Remote Similarity	0.5648	NPC326422
Remote Similarity	0.5642	NPC21174
Remote Similarity	0.5642	NPC478184
Remote Similarity	0.5642	NPC271797
Remote Similarity	0.5642	NPC478182
Remote Similarity	0.564	NPC201380
Remote Similarity	0.564	NPC179787
Remote Similarity	0.5638	NPC477003
Remote Similarity	0.5637	NPC471603
Remote Similarity	0.5637	NPC153980
Remote Similarity	0.5637	NPC6865
Remote Similarity	0.5625	NPC246193
Remote Similarity	0.5618	NPC470680
Remote Similarity	0.5618	NPC100104
Remote Similarity	0.5614	NPC204141
Remote Similarity	0.561	NPC470141
Remote Similarity	0.5602	NPC213629
Remote Similarity	0.56	NPC200214
Remote Similarity	0.56	NPC41958

Drug Structure

NPD3706 OpenBabel08211703112D 24 26 0 0 0 0 0 0 0 0999 V2000 9.6308 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7648 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6308 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8988 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7648 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 1.4945 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 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8988 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 1.4945 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 3.5686 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 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 2.7026 2.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 3.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 16 1 0 0 0 0 7 16 1 0 0 0 0 8 16 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 22 1 0 0 0 0 13 22 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 21 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC011713
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9839975
ChEBI
CAS Number

Drug Properties

Molecular Weight	317.25
ALogP	-2.8586
MLogP	3.11
XLogP	4.749
HDA	4
HBD	1
Rotatable Bonds	7
TPSA	48.99
RO5 Violation	0