NPASS drugs

Drug Information

Drug ID:	NPD1961
Drug Name:
Molecular Formula:	C16H15N7O2
Canonical SMILES:	Oc1ccc(cc1)CCN=c1[nH]c(=N)n2c([nH]1)nc(n2)c1ccco1
Standard InCHI:	InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
Standard InCHIKey:	PWTBZOIUWZOPFT-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1961

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	365
0.1-0.2	3259
0.2-0.3	9563
0.3-0.4	4352
0.4-0.5	11590
0.5-0.6	1634
0.6-0.7	123
0.7-0.8	4
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	0.7174	NPC50511
Intermediate Similarity	0.7126	NPC9729
Intermediate Similarity	0.7097	NPC51854
Intermediate Similarity	0.7051	NPC48317
Remote Similarity	0.6923	NPC62995
Remote Similarity	0.6816	NPC208898
Remote Similarity	0.6626	NPC160666
Remote Similarity	0.6622	NPC241025
Remote Similarity	0.6562	NPC165964
Remote Similarity	0.6557	NPC471615
Remote Similarity	0.6556	NPC250178
Remote Similarity	0.6538	NPC472286
Remote Similarity	0.6538	NPC258048
Remote Similarity	0.6538	NPC472287
Remote Similarity	0.6513	NPC74619
Remote Similarity	0.6478	NPC315822
Remote Similarity	0.6471	NPC242923
Remote Similarity	0.6412	NPC63109
Remote Similarity	0.6391	NPC280638
Remote Similarity	0.6382	NPC205372
Remote Similarity	0.6379	NPC472284
Remote Similarity	0.6375	NPC471603
Remote Similarity	0.6371	NPC187145
Remote Similarity	0.6356	NPC179287
Remote Similarity	0.6333	NPC146418
Remote Similarity	0.6303	NPC321428
Remote Similarity	0.6299	NPC477587
Remote Similarity	0.6299	NPC477589
Remote Similarity	0.628	NPC194740
Remote Similarity	0.6265	NPC171393
Remote Similarity	0.6265	NPC295452
Remote Similarity	0.625	NPC477590
Remote Similarity	0.625	NPC477588
Remote Similarity	0.625	NPC477585
Remote Similarity	0.625	NPC477586
Remote Similarity	0.6245	NPC131885
Remote Similarity	0.6225	NPC97746
Remote Similarity	0.622	NPC208084
Remote Similarity	0.622	NPC39370
Remote Similarity	0.6207	NPC230403
Remote Similarity	0.6206	NPC196718
Remote Similarity	0.6206	NPC473186
Remote Similarity	0.6198	NPC187501
Remote Similarity	0.6194	NPC150239
Remote Similarity	0.6194	NPC225279
Remote Similarity	0.6194	NPC323969
Remote Similarity	0.619	NPC115595
Remote Similarity	0.6189	NPC50562
Remote Similarity	0.6185	NPC130570
Remote Similarity	0.6184	NPC295158
Remote Similarity	0.6183	NPC472067
Remote Similarity	0.6183	NPC472066
Remote Similarity	0.6183	NPC472031
Remote Similarity	0.6179	NPC247803
Remote Similarity	0.6179	NPC184408
Remote Similarity	0.6178	NPC160100
Remote Similarity	0.6169	NPC472068
Remote Similarity	0.6163	NPC67658
Remote Similarity	0.616	NPC35761
Remote Similarity	0.6154	NPC288987
Remote Similarity	0.6151	NPC471762
Remote Similarity	0.6151	NPC66777
Remote Similarity	0.6144	NPC18487
Remote Similarity	0.6142	NPC150447
Remote Similarity	0.6142	NPC102593
Remote Similarity	0.6137	NPC473821
Remote Similarity	0.6129	NPC54066
Remote Similarity	0.6128	NPC473814
Remote Similarity	0.6128	NPC78767
Remote Similarity	0.6128	NPC74153
Remote Similarity	0.6125	NPC175602
Remote Similarity	0.6123	NPC144114
Remote Similarity	0.612	NPC314633
Remote Similarity	0.6118	NPC180504
Remote Similarity	0.6111	NPC257851
Remote Similarity	0.6111	NPC93390
Remote Similarity	0.6109	NPC77101
Remote Similarity	0.6107	NPC161801
Remote Similarity	0.6102	NPC260434
Remote Similarity	0.61	NPC249583
Remote Similarity	0.6098	NPC473188
Remote Similarity	0.6096	NPC125597
Remote Similarity	0.6089	NPC308906
Remote Similarity	0.6089	NPC168209
Remote Similarity	0.6087	NPC274640
Remote Similarity	0.6087	NPC237978
Remote Similarity	0.6084	NPC91868
Remote Similarity	0.6084	NPC63971
Remote Similarity	0.6082	NPC232225
Remote Similarity	0.6069	NPC58209
Remote Similarity	0.6066	NPC87413
Remote Similarity	0.6062	NPC41501
Remote Similarity	0.6056	NPC122436
Remote Similarity	0.6055	NPC329631
Remote Similarity	0.6054	NPC75179
Remote Similarity	0.6049	NPC61038
Remote Similarity	0.6047	NPC235685
Remote Similarity	0.6047	NPC15801
Remote Similarity	0.6047	NPC140296
Remote Similarity	0.6047	NPC6786
Remote Similarity	0.6047	NPC157931
Remote Similarity	0.6043	NPC235194
Remote Similarity	0.604	NPC198503
Remote Similarity	0.6039	NPC474688
Remote Similarity	0.6039	NPC474701
Remote Similarity	0.6038	NPC475844
Remote Similarity	0.6038	NPC148889
Remote Similarity	0.6038	NPC67401
Remote Similarity	0.6034	NPC230805
Remote Similarity	0.6033	NPC283117
Remote Similarity	0.6032	NPC322064
Remote Similarity	0.6031	NPC34770
Remote Similarity	0.6025	NPC269367
Remote Similarity	0.6024	NPC298436
Remote Similarity	0.6023	NPC101350
Remote Similarity	0.6018	NPC286195
Remote Similarity	0.6017	NPC472259
Remote Similarity	0.6016	NPC243633
Remote Similarity	0.6016	NPC144452
Remote Similarity	0.6016	NPC220851
Remote Similarity	0.6016	NPC39500
Remote Similarity	0.6016	NPC175150
Remote Similarity	0.6008	NPC312645
Remote Similarity	0.6008	NPC293151
Remote Similarity	0.6008	NPC223189
Remote Similarity	0.6008	NPC473187
Remote Similarity	0.6	NPC294375
Remote Similarity	0.5992	NPC94842
Remote Similarity	0.5992	NPC45190
Remote Similarity	0.5992	NPC477795
Remote Similarity	0.5992	NPC477805
Remote Similarity	0.5992	NPC118228
Remote Similarity	0.5992	NPC208364
Remote Similarity	0.5992	NPC477796
Remote Similarity	0.5992	NPC51388
Remote Similarity	0.5992	NPC477806
Remote Similarity	0.5984	NPC467439
Remote Similarity	0.5984	NPC303658
Remote Similarity	0.5977	NPC49672
Remote Similarity	0.5976	NPC110182
Remote Similarity	0.5976	NPC473317
Remote Similarity	0.5976	NPC310211
Remote Similarity	0.5976	NPC308137
Remote Similarity	0.5969	NPC182222
Remote Similarity	0.596	NPC136924
Remote Similarity	0.596	NPC269270
Remote Similarity	0.5954	NPC166712
Remote Similarity	0.5952	NPC216612
Remote Similarity	0.5951	NPC207866
Remote Similarity	0.5951	NPC89508
Remote Similarity	0.5948	NPC53534
Remote Similarity	0.5944	NPC27041
Remote Similarity	0.5943	NPC39679
Remote Similarity	0.5936	NPC14686
Remote Similarity	0.5934	NPC152620
Remote Similarity	0.5932	NPC475190
Remote Similarity	0.5932	NPC316224
Remote Similarity	0.5927	NPC16066
Remote Similarity	0.5923	NPC184680
Remote Similarity	0.5922	NPC323244
Remote Similarity	0.5922	NPC196449
Remote Similarity	0.5922	NPC314222
Remote Similarity	0.5918	NPC56271
Remote Similarity	0.5918	NPC209769
Remote Similarity	0.5913	NPC477891
Remote Similarity	0.5913	NPC17305
Remote Similarity	0.5911	NPC264176
Remote Similarity	0.5909	NPC475774
Remote Similarity	0.5909	NPC208522
Remote Similarity	0.5909	NPC317572
Remote Similarity	0.5902	NPC4687
Remote Similarity	0.5902	NPC270918
Remote Similarity	0.5902	NPC243850
Remote Similarity	0.5902	NPC173250
Remote Similarity	0.59	NPC30540
Remote Similarity	0.59	NPC470785
Remote Similarity	0.59	NPC470784
Remote Similarity	0.5896	NPC473179
Remote Similarity	0.5895	NPC315411
Remote Similarity	0.5889	NPC46970
Remote Similarity	0.5887	NPC469592
Remote Similarity	0.5887	NPC236668
Remote Similarity	0.5887	NPC471080
Remote Similarity	0.5887	NPC475533
Remote Similarity	0.5885	NPC132539
Remote Similarity	0.5884	NPC101312
Remote Similarity	0.5882	NPC470018
Remote Similarity	0.588	NPC305984
Remote Similarity	0.5878	NPC476465
Remote Similarity	0.5878	NPC210828
Remote Similarity	0.5878	NPC86834
Remote Similarity	0.5875	NPC128823
Remote Similarity	0.5874	NPC244543
Remote Similarity	0.5873	NPC132642
Remote Similarity	0.5873	NPC174760
Remote Similarity	0.587	NPC220337
Remote Similarity	0.587	NPC23294
Remote Similarity	0.5867	NPC66490
Remote Similarity	0.5865	NPC324619
Remote Similarity	0.5865	NPC475315

Drug Structure

NPD1961 OpenBabel08211701392D 29 32 0 0 0 0 0 0 0 0999 V2000 -4.0777 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1266 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 5.5000 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 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0777 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 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 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 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 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 3.4641 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1266 -0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 2 0 0 0 0 2 12 2 0 0 0 0 3 5 1 0 0 0 0 3 10 2 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 18 1 0 0 0 0 9 25 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 19 1 0 0 0 0 13 22 2 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 14 23 1 0 0 0 0 15 18 2 3 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 16 23 1 0 0 0 0 17 26 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 24 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC005198
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	176407
ChEBI
CAS Number

Drug Properties

Molecular Weight	337.13
ALogP	-0.9991
MLogP	2.23
XLogP	3.189
HDA	7
HBD	4
Rotatable Bonds	5
TPSA	124.35
RO5 Violation	0