NPASS drugs

Drug Information

Drug ID:	NPD3447
Drug Name:	WAY-121898
Molecular Formula:	C19H21NO3
Canonical SMILES:	CC1CCN(CC1)C(=O)Oc1ccc(cc1)Oc1ccccc1
Standard InCHI:	InChI=1S/C19H21NO3/c1-15-11-13-20(14-12-15)19(21)23-18-9-7-17(8-10-18)22-16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3
Standard InCHIKey:	QRGQONAZHIKMGC-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3447

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	128
0.1-0.2	1115
0.2-0.3	6739
0.3-0.4	7017
0.4-0.5	5834
0.5-0.6	9001
0.6-0.7	1032
0.7-0.8	23
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	0.8067	NPC95977
Intermediate Similarity	0.7594	NPC283079
Intermediate Similarity	0.7444	NPC218323
Intermediate Similarity	0.7288	NPC313918
Intermediate Similarity	0.7176	NPC321133
Intermediate Similarity	0.7176	NPC263835
Intermediate Similarity	0.7163	NPC470707
Intermediate Similarity	0.7122	NPC266425
Intermediate Similarity	0.709	NPC255253
Intermediate Similarity	0.709	NPC328267
Intermediate Similarity	0.7083	NPC307039
Intermediate Similarity	0.7073	NPC473393
Intermediate Similarity	0.705	NPC474200
Intermediate Similarity	0.7025	NPC107101
Intermediate Similarity	0.7021	NPC73883
Intermediate Similarity	0.7021	NPC255817
Intermediate Similarity	0.7021	NPC196609
Intermediate Similarity	0.7021	NPC180647
Intermediate Similarity	0.7021	NPC251454
Intermediate Similarity	0.7021	NPC136330
Intermediate Similarity	0.7021	NPC205178
Intermediate Similarity	0.7021	NPC277042
Intermediate Similarity	0.7021	NPC230698
Intermediate Similarity	0.7016	NPC326801
Remote Similarity	0.6992	NPC318357
Remote Similarity	0.6991	NPC125306
Remote Similarity	0.6972	NPC99078
Remote Similarity	0.6972	NPC307682
Remote Similarity	0.697	NPC256369
Remote Similarity	0.6967	NPC307425
Remote Similarity	0.695	NPC167096
Remote Similarity	0.6939	NPC189908
Remote Similarity	0.6934	NPC128321
Remote Similarity	0.6923	NPC220923
Remote Similarity	0.6923	NPC225745
Remote Similarity	0.6923	NPC252107
Remote Similarity	0.6892	NPC296085
Remote Similarity	0.6889	NPC473464
Remote Similarity	0.6889	NPC476332
Remote Similarity	0.6884	NPC172403
Remote Similarity	0.6879	NPC325568
Remote Similarity	0.6875	NPC231572
Remote Similarity	0.6855	NPC283546
Remote Similarity	0.6846	NPC87563
Remote Similarity	0.6842	NPC43275
Remote Similarity	0.6842	NPC23837
Remote Similarity	0.6842	NPC234956
Remote Similarity	0.6825	NPC157473
Remote Similarity	0.6825	NPC151530
Remote Similarity	0.6809	NPC118419
Remote Similarity	0.68	NPC473855
Remote Similarity	0.6794	NPC303370
Remote Similarity	0.6783	NPC196708
Remote Similarity	0.6779	NPC71629
Remote Similarity	0.6769	NPC26524
Remote Similarity	0.6746	NPC326447
Remote Similarity	0.6746	NPC176971
Remote Similarity	0.6744	NPC266932
Remote Similarity	0.6744	NPC166837
Remote Similarity	0.6716	NPC51341
Remote Similarity	0.6714	NPC176590
Remote Similarity	0.6713	NPC29650
Remote Similarity	0.6712	NPC189724
Remote Similarity	0.6712	NPC83289
Remote Similarity	0.6712	NPC314682
Remote Similarity	0.6712	NPC212850
Remote Similarity	0.6711	NPC9373
Remote Similarity	0.6692	NPC280760
Remote Similarity	0.6692	NPC474920
Remote Similarity	0.6691	NPC475839
Remote Similarity	0.669	NPC318862
Remote Similarity	0.6667	NPC471576
Remote Similarity	0.6667	NPC475269
Remote Similarity	0.6667	NPC51345
Remote Similarity	0.6667	NPC17537
Remote Similarity	0.6667	NPC138365
Remote Similarity	0.6667	NPC328750
Remote Similarity	0.6667	NPC139891
Remote Similarity	0.6667	NPC42383
Remote Similarity	0.6667	NPC474915
Remote Similarity	0.6667	NPC11147
Remote Similarity	0.6667	NPC213206
Remote Similarity	0.6667	NPC473934
Remote Similarity	0.6667	NPC128730
Remote Similarity	0.6667	NPC188163
Remote Similarity	0.6644	NPC247298
Remote Similarity	0.6643	NPC132308
Remote Similarity	0.6642	NPC471315
Remote Similarity	0.6642	NPC471314
Remote Similarity	0.6641	NPC291837
Remote Similarity	0.664	NPC192596
Remote Similarity	0.6621	NPC42793
Remote Similarity	0.6621	NPC167944
Remote Similarity	0.6621	NPC231884
Remote Similarity	0.662	NPC257390
Remote Similarity	0.6618	NPC212559
Remote Similarity	0.6617	NPC33717
Remote Similarity	0.6615	NPC233238
Remote Similarity	0.6597	NPC328419
Remote Similarity	0.6597	NPC193673
Remote Similarity	0.6597	NPC45783
Remote Similarity	0.6597	NPC159150
Remote Similarity	0.6597	NPC94280
Remote Similarity	0.6597	NPC103947
Remote Similarity	0.6594	NPC320287
Remote Similarity	0.6594	NPC217277
Remote Similarity	0.6594	NPC211218
Remote Similarity	0.6594	NPC307020
Remote Similarity	0.6594	NPC470887
Remote Similarity	0.6593	NPC264976
Remote Similarity	0.6589	NPC259554
Remote Similarity	0.6589	NPC149545
Remote Similarity	0.6587	NPC109637
Remote Similarity	0.6575	NPC28641
Remote Similarity	0.6575	NPC194359
Remote Similarity	0.6575	NPC193528
Remote Similarity	0.6573	NPC470392
Remote Similarity	0.6573	NPC274732
Remote Similarity	0.6573	NPC471953
Remote Similarity	0.6567	NPC323948
Remote Similarity	0.6567	NPC238176
Remote Similarity	0.6567	NPC187993
Remote Similarity	0.6562	NPC186469
Remote Similarity	0.656	NPC51633
Remote Similarity	0.6556	NPC245974
Remote Similarity	0.6554	NPC470925
Remote Similarity	0.6552	NPC96406
Remote Similarity	0.6549	NPC200555
Remote Similarity	0.6549	NPC196026
Remote Similarity	0.6549	NPC160193
Remote Similarity	0.6547	NPC95733
Remote Similarity	0.6547	NPC61685
Remote Similarity	0.6547	NPC248557
Remote Similarity	0.6547	NPC474237
Remote Similarity	0.6547	NPC62101
Remote Similarity	0.6544	NPC14177
Remote Similarity	0.6543	NPC474881
Remote Similarity	0.6541	NPC473718
Remote Similarity	0.6538	NPC25067
Remote Similarity	0.6538	NPC231251
Remote Similarity	0.6538	NPC88868
Remote Similarity	0.6535	NPC470393
Remote Similarity	0.6531	NPC241086
Remote Similarity	0.6531	NPC328137
Remote Similarity	0.6531	NPC282087
Remote Similarity	0.6531	NPC259800
Remote Similarity	0.6531	NPC318984
Remote Similarity	0.6531	NPC317741
Remote Similarity	0.6531	NPC318028
Remote Similarity	0.6519	NPC329640
Remote Similarity	0.6519	NPC159916
Remote Similarity	0.6512	NPC97811
Remote Similarity	0.6512	NPC146530
Remote Similarity	0.6512	NPC201959
Remote Similarity	0.6508	NPC179686
Remote Similarity	0.6507	NPC145446
Remote Similarity	0.6507	NPC106606
Remote Similarity	0.6507	NPC137172
Remote Similarity	0.6507	NPC469808
Remote Similarity	0.65	NPC29477
Remote Similarity	0.65	NPC136112
Remote Similarity	0.65	NPC320242
Remote Similarity	0.65	NPC141739
Remote Similarity	0.65	NPC124776
Remote Similarity	0.6496	NPC322569
Remote Similarity	0.6496	NPC83279
Remote Similarity	0.6493	NPC163398
Remote Similarity	0.6493	NPC69539
Remote Similarity	0.649	NPC185838
Remote Similarity	0.6489	NPC245552
Remote Similarity	0.6489	NPC269340
Remote Similarity	0.6484	NPC41594
Remote Similarity	0.6484	NPC113457
Remote Similarity	0.6475	NPC315807
Remote Similarity	0.6475	NPC471581
Remote Similarity	0.6475	NPC279379
Remote Similarity	0.6474	NPC471649
Remote Similarity	0.6471	NPC98748
Remote Similarity	0.6471	NPC7467
Remote Similarity	0.6471	NPC59561
Remote Similarity	0.6471	NPC157213
Remote Similarity	0.6471	NPC172253
Remote Similarity	0.6471	NPC475959
Remote Similarity	0.6467	NPC476567
Remote Similarity	0.6467	NPC136860
Remote Similarity	0.6467	NPC128019
Remote Similarity	0.6463	NPC318591
Remote Similarity	0.6463	NPC95366
Remote Similarity	0.6463	NPC248505
Remote Similarity	0.6463	NPC231163
Remote Similarity	0.6463	NPC214036
Remote Similarity	0.6463	NPC113236
Remote Similarity	0.6458	NPC217574
Remote Similarity	0.6457	NPC108875
Remote Similarity	0.6457	NPC38079
Remote Similarity	0.6454	NPC301713
Remote Similarity	0.6444	NPC471498
Remote Similarity	0.6444	NPC471503
Remote Similarity	0.6438	NPC474600
Remote Similarity	0.6438	NPC254700

Drug Structure

NPD3447 OpenBabel08211703112D 23 25 0 0 0 0 0 0 0 0999 V2000 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 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 -6.9282 0.0000 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 -6.0622 -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 -2.5981 -0.5000 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 -1.7321 0.0000 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 -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 0.8660 -0.5000 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 -5.1962 0.0000 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 -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 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 16 2 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 2 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 18 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 20 1 0 0 0 0 14 20 1 0 0 0 0 16 22 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006093
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	311.15
ALogP	-0.6575
MLogP	3.11
XLogP	5.826
HDA	2
HBD	0
Rotatable Bonds	6
TPSA	38.77
RO5 Violation	1