NPASS drugs

Drug Information

Drug ID:	NPD2412
Drug Name:
Molecular Formula:	C17H17N3O2
Canonical SMILES:	CCc1c(OC)nc2n(c1C)cc(n2)C(=O)c1ccccc1
Standard InCHI:	InChI=1S/C17H17N3O2/c1-4-13-11(2)20-10-14(18-17(20)19-16(13)22-3)15(21)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3
Standard InCHIKey:	NRJVHCSYLGLURI-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2412

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	448
0.1-0.2	4003
0.2-0.3	8803
0.3-0.4	10706
0.4-0.5	4356
0.5-0.6	1868
0.6-0.7	671
0.7-0.8	35
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	0.7602	NPC122436
Intermediate Similarity	0.7547	NPC472259
Intermediate Similarity	0.7523	NPC116555
Intermediate Similarity	0.7435	NPC101350
Intermediate Similarity	0.7419	NPC242923
Intermediate Similarity	0.7391	NPC235685
Intermediate Similarity	0.7376	NPC73994
Intermediate Similarity	0.733	NPC267811
Intermediate Similarity	0.7325	NPC260434
Intermediate Similarity	0.7311	NPC81535
Intermediate Similarity	0.7291	NPC61011
Intermediate Similarity	0.7277	NPC83774
Intermediate Similarity	0.7261	NPC63109
Intermediate Similarity	0.7232	NPC323969
Intermediate Similarity	0.7188	NPC308906
Intermediate Similarity	0.7184	NPC46895
Intermediate Similarity	0.715	NPC476341
Intermediate Similarity	0.7149	NPC148889
Intermediate Similarity	0.7137	NPC322482
Intermediate Similarity	0.7137	NPC30540
Intermediate Similarity	0.7129	NPC472289
Intermediate Similarity	0.7123	NPC287208
Intermediate Similarity	0.7123	NPC266249
Intermediate Similarity	0.7103	NPC474916
Intermediate Similarity	0.7091	NPC174758
Intermediate Similarity	0.7091	NPC174672
Intermediate Similarity	0.709	NPC74619
Intermediate Similarity	0.7087	NPC191415
Intermediate Similarity	0.7059	NPC123839
Intermediate Similarity	0.7042	NPC63971
Intermediate Similarity	0.7042	NPC91868
Intermediate Similarity	0.7022	NPC27041
Intermediate Similarity	0.7018	NPC216612
Intermediate Similarity	0.7013	NPC471762
Intermediate Similarity	0.7013	NPC66777
Remote Similarity	0.6968	NPC82548
Remote Similarity	0.6966	NPC141053
Remote Similarity	0.6964	NPC236668
Remote Similarity	0.6939	NPC53534
Remote Similarity	0.6936	NPC182222
Remote Similarity	0.6933	NPC146976
Remote Similarity	0.6923	NPC267078
Remote Similarity	0.6923	NPC243850
Remote Similarity	0.6923	NPC935
Remote Similarity	0.6905	NPC295158
Remote Similarity	0.6903	NPC274982
Remote Similarity	0.6903	NPC62995
Remote Similarity	0.6898	NPC473814
Remote Similarity	0.6898	NPC267928
Remote Similarity	0.6898	NPC78767
Remote Similarity	0.6897	NPC157931
Remote Similarity	0.6897	NPC187145
Remote Similarity	0.6897	NPC257851
Remote Similarity	0.6894	NPC474357
Remote Similarity	0.689	NPC102755
Remote Similarity	0.689	NPC77101
Remote Similarity	0.6886	NPC168209
Remote Similarity	0.6884	NPC93390
Remote Similarity	0.6881	NPC121327
Remote Similarity	0.688	NPC470323
Remote Similarity	0.6872	NPC51854
Remote Similarity	0.6858	NPC50511
Remote Similarity	0.6853	NPC217021
Remote Similarity	0.6853	NPC470679
Remote Similarity	0.6852	NPC102592
Remote Similarity	0.6852	NPC79356
Remote Similarity	0.6851	NPC196718
Remote Similarity	0.6842	NPC258048
Remote Similarity	0.6838	NPC115595
Remote Similarity	0.6837	NPC198673
Remote Similarity	0.6837	NPC326422
Remote Similarity	0.6831	NPC9729
Remote Similarity	0.6818	NPC57398
Remote Similarity	0.6818	NPC143977
Remote Similarity	0.6812	NPC48317
Remote Similarity	0.6809	NPC160666
Remote Similarity	0.6806	NPC280638
Remote Similarity	0.6802	NPC472064
Remote Similarity	0.6797	NPC175150
Remote Similarity	0.6797	NPC243633
Remote Similarity	0.679	NPC161801
Remote Similarity	0.6789	NPC168911
Remote Similarity	0.6787	NPC317701
Remote Similarity	0.678	NPC102593
Remote Similarity	0.6774	NPC128244
Remote Similarity	0.6773	NPC152620
Remote Similarity	0.677	NPC118940
Remote Similarity	0.6763	NPC171393
Remote Similarity	0.6763	NPC295452
Remote Similarity	0.6763	NPC469529
Remote Similarity	0.6763	NPC317054
Remote Similarity	0.6756	NPC470020
Remote Similarity	0.6753	NPC60621
Remote Similarity	0.6745	NPC282103
Remote Similarity	0.6727	NPC19872
Remote Similarity	0.6726	NPC238457
Remote Similarity	0.6712	NPC239954
Remote Similarity	0.6699	NPC157583
Remote Similarity	0.6699	NPC476518
Remote Similarity	0.6697	NPC232727
Remote Similarity	0.6682	NPC327592
Remote Similarity	0.6682	NPC237414
Remote Similarity	0.6682	NPC123395
Remote Similarity	0.6681	NPC322064
Remote Similarity	0.6681	NPC17305
Remote Similarity	0.6667	NPC295898
Remote Similarity	0.6667	NPC167710
Remote Similarity	0.6667	NPC472069
Remote Similarity	0.6667	NPC472062
Remote Similarity	0.6667	NPC106824
Remote Similarity	0.6667	NPC472066
Remote Similarity	0.6667	NPC472031
Remote Similarity	0.6667	NPC472061
Remote Similarity	0.6667	NPC121658
Remote Similarity	0.6667	NPC14651
Remote Similarity	0.6667	NPC472063
Remote Similarity	0.6667	NPC74153
Remote Similarity	0.6667	NPC472067
Remote Similarity	0.6652	NPC317373
Remote Similarity	0.6652	NPC146418
Remote Similarity	0.6652	NPC210434
Remote Similarity	0.6652	NPC12100
Remote Similarity	0.665	NPC70949
Remote Similarity	0.6639	NPC279189
Remote Similarity	0.6639	NPC207686
Remote Similarity	0.6639	NPC200553
Remote Similarity	0.6638	NPC477979
Remote Similarity	0.6638	NPC54066
Remote Similarity	0.6636	NPC118084
Remote Similarity	0.6633	NPC473878
Remote Similarity	0.6624	NPC116622
Remote Similarity	0.6623	NPC471603
Remote Similarity	0.6623	NPC264176
Remote Similarity	0.6622	NPC193238
Remote Similarity	0.662	NPC469489
Remote Similarity	0.662	NPC285923
Remote Similarity	0.662	NPC324091
Remote Similarity	0.661	NPC74575
Remote Similarity	0.6609	NPC147983
Remote Similarity	0.6609	NPC177996
Remote Similarity	0.6607	NPC132539
Remote Similarity	0.6606	NPC284338
Remote Similarity	0.6606	NPC473821
Remote Similarity	0.6601	NPC80681
Remote Similarity	0.66	NPC472260
Remote Similarity	0.6599	NPC26543
Remote Similarity	0.659	NPC138370
Remote Similarity	0.6588	NPC12649
Remote Similarity	0.6587	NPC249614
Remote Similarity	0.6585	NPC472068
Remote Similarity	0.6585	NPC478182
Remote Similarity	0.6583	NPC174489
Remote Similarity	0.6582	NPC246381
Remote Similarity	0.6578	NPC472065
Remote Similarity	0.6577	NPC176538
Remote Similarity	0.6575	NPC135950
Remote Similarity	0.6571	NPC151635
Remote Similarity	0.6569	NPC100104
Remote Similarity	0.6569	NPC49547
Remote Similarity	0.6569	NPC470680
Remote Similarity	0.6567	NPC251391
Remote Similarity	0.6567	NPC14686
Remote Similarity	0.6565	NPC237740
Remote Similarity	0.656	NPC216550
Remote Similarity	0.6556	NPC162002
Remote Similarity	0.6555	NPC24019
Remote Similarity	0.6555	NPC278525
Remote Similarity	0.6555	NPC252572
Remote Similarity	0.6555	NPC111624
Remote Similarity	0.655	NPC110182
Remote Similarity	0.6543	NPC471614
Remote Similarity	0.6542	NPC329631
Remote Similarity	0.6542	NPC172222
Remote Similarity	0.6542	NPC22481
Remote Similarity	0.654	NPC284775
Remote Similarity	0.654	NPC478078
Remote Similarity	0.654	NPC237188
Remote Similarity	0.6538	NPC164664
Remote Similarity	0.6535	NPC167860
Remote Similarity	0.6535	NPC123976
Remote Similarity	0.6533	NPC100726
Remote Similarity	0.6532	NPC103361
Remote Similarity	0.6529	NPC240384
Remote Similarity	0.6529	NPC26641
Remote Similarity	0.6525	NPC471615
Remote Similarity	0.6524	NPC269270
Remote Similarity	0.6522	NPC221100
Remote Similarity	0.6522	NPC234078
Remote Similarity	0.6522	NPC114637
Remote Similarity	0.6518	NPC328318
Remote Similarity	0.6518	NPC328596
Remote Similarity	0.6517	NPC70406
Remote Similarity	0.6505	NPC265100
Remote Similarity	0.6504	NPC472287
Remote Similarity	0.6504	NPC472286
Remote Similarity	0.6502	NPC121772
Remote Similarity	0.65	NPC198401
Remote Similarity	0.6498	NPC255909
Remote Similarity	0.6498	NPC44354
Remote Similarity	0.6494	NPC50562

Drug Structure

NPD2412 OpenBabel08211702172D 22 24 0 0 0 0 0 0 0 0999 V2000 -3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 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 2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 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 -1.7321 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 2.4487 1.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 11 1 0 0 0 0 3 22 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 21 2 0 0 0 0 16 19 2 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC011384
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	65822
ChEBI
CAS Number

Drug Properties

Molecular Weight	295.13
ALogP	0.444
MLogP	2.78
XLogP	4.499
HDA	4
HBD	0
Rotatable Bonds	7
TPSA	56.49
RO5 Violation	0