NPASS drugs

Drug Information

Drug ID:	NPD1915
Drug Name:	Rg-7420
Molecular Formula:	C16H14FIN4O3
Canonical SMILES:	OCCON=C(c1ccc2n(c1Nc1ccc(cc1F)I)cnc2)O
Standard InCHI:	InChI=1S/C16H14FIN4O3/c17-13-7-10(18)1-4-14(13)20-15-12(16(24)21-25-6-5-23)3-2-11-8-19-9-22(11)15/h1-4,7-9,20,23H,5-6H2,(H,21,24)
Standard InCHIKey:	RFWVETIZUQEJEF-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1915

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	424
0.1-0.2	7117
0.2-0.3	12585
0.3-0.4	6496
0.4-0.5	2030
0.5-0.6	1636
0.6-0.7	590
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	0.7913	NPC471603
Intermediate Similarity	0.7737	NPC317054
Intermediate Similarity	0.7685	NPC107160
Intermediate Similarity	0.7576	NPC472289
Intermediate Similarity	0.7442	NPC250178
Intermediate Similarity	0.7411	NPC48938
Intermediate Similarity	0.729	NPC282247
Intermediate Similarity	0.7188	NPC21461
Intermediate Similarity	0.7149	NPC130570
Intermediate Similarity	0.71	NPC314394
Intermediate Similarity	0.7056	NPC39092
Intermediate Similarity	0.7035	NPC160666
Remote Similarity	0.6991	NPC5145
Remote Similarity	0.6983	NPC295452
Remote Similarity	0.6983	NPC171393
Remote Similarity	0.6959	NPC242923
Remote Similarity	0.6947	NPC469975
Remote Similarity	0.6946	NPC284678
Remote Similarity	0.6931	NPC282531
Remote Similarity	0.6923	NPC102423
Remote Similarity	0.6916	NPC470500
Remote Similarity	0.6875	NPC324149
Remote Similarity	0.6872	NPC225018
Remote Similarity	0.6872	NPC156003
Remote Similarity	0.6872	NPC470203
Remote Similarity	0.6869	NPC164664
Remote Similarity	0.6854	NPC469308
Remote Similarity	0.6837	NPC470505
Remote Similarity	0.6837	NPC162268
Remote Similarity	0.6837	NPC475070
Remote Similarity	0.6821	NPC470204
Remote Similarity	0.6821	NPC131718
Remote Similarity	0.6804	NPC138018
Remote Similarity	0.6798	NPC24864
Remote Similarity	0.6792	NPC474916
Remote Similarity	0.6788	NPC120070
Remote Similarity	0.6769	NPC230869
Remote Similarity	0.6751	NPC476118
Remote Similarity	0.6741	NPC308906
Remote Similarity	0.6718	NPC212742
Remote Similarity	0.6716	NPC313791
Remote Similarity	0.6715	NPC62749
Remote Similarity	0.6714	NPC212213
Remote Similarity	0.6714	NPC192315
Remote Similarity	0.6713	NPC53144
Remote Similarity	0.6713	NPC200836
Remote Similarity	0.6701	NPC48192
Remote Similarity	0.6699	NPC108011
Remote Similarity	0.6698	NPC54537
Remote Similarity	0.6698	NPC242209
Remote Similarity	0.6683	NPC49217
Remote Similarity	0.6683	NPC477891
Remote Similarity	0.6682	NPC476167
Remote Similarity	0.6682	NPC85273
Remote Similarity	0.6667	NPC163421
Remote Similarity	0.6667	NPC158129
Remote Similarity	0.6667	NPC211813
Remote Similarity	0.6667	NPC57398
Remote Similarity	0.6667	NPC188387
Remote Similarity	0.6652	NPC54981
Remote Similarity	0.665	NPC278874
Remote Similarity	0.665	NPC122141
Remote Similarity	0.665	NPC317430
Remote Similarity	0.6639	NPC63109
Remote Similarity	0.6634	NPC208060
Remote Similarity	0.6633	NPC469762
Remote Similarity	0.6633	NPC41333
Remote Similarity	0.663	NPC165370
Remote Similarity	0.663	NPC306397
Remote Similarity	0.6623	NPC69843
Remote Similarity	0.662	NPC232727
Remote Similarity	0.6619	NPC95783
Remote Similarity	0.6616	NPC224632
Remote Similarity	0.6615	NPC114209
Remote Similarity	0.6612	NPC74619
Remote Similarity	0.6609	NPC110151
Remote Similarity	0.6606	NPC472259
Remote Similarity	0.66	NPC54988
Remote Similarity	0.6597	NPC316756
Remote Similarity	0.6593	NPC213530
Remote Similarity	0.6593	NPC193267
Remote Similarity	0.659	NPC473761
Remote Similarity	0.6587	NPC15102
Remote Similarity	0.6587	NPC62510
Remote Similarity	0.6584	NPC476686
Remote Similarity	0.6584	NPC105758
Remote Similarity	0.6584	NPC476688
Remote Similarity	0.6583	NPC40779
Remote Similarity	0.6582	NPC469785
Remote Similarity	0.6581	NPC158055
Remote Similarity	0.658	NPC288445
Remote Similarity	0.6578	NPC304926
Remote Similarity	0.6578	NPC476041
Remote Similarity	0.6575	NPC475288
Remote Similarity	0.6574	NPC176538
Remote Similarity	0.6574	NPC470497
Remote Similarity	0.6568	NPC30540
Remote Similarity	0.6567	NPC319456
Remote Similarity	0.6566	NPC25899
Remote Similarity	0.6562	NPC63545
Remote Similarity	0.6562	NPC250835
Remote Similarity	0.656	NPC103388
Remote Similarity	0.6558	NPC265576
Remote Similarity	0.6558	NPC239954
Remote Similarity	0.6557	NPC304187
Remote Similarity	0.6557	NPC477166
Remote Similarity	0.6548	NPC129721
Remote Similarity	0.6548	NPC236711
Remote Similarity	0.6545	NPC166492
Remote Similarity	0.6545	NPC150447
Remote Similarity	0.6545	NPC473362
Remote Similarity	0.6538	NPC212125
Remote Similarity	0.6537	NPC476492
Remote Similarity	0.6537	NPC326575
Remote Similarity	0.6537	NPC96890
Remote Similarity	0.6531	NPC476297
Remote Similarity	0.6531	NPC476219
Remote Similarity	0.6528	NPC201380
Remote Similarity	0.6528	NPC179787
Remote Similarity	0.6528	NPC469811
Remote Similarity	0.6528	NPC470111
Remote Similarity	0.6526	NPC198673
Remote Similarity	0.6524	NPC46580
Remote Similarity	0.6522	NPC144114
Remote Similarity	0.6516	NPC71238
Remote Similarity	0.6516	NPC116555
Remote Similarity	0.6504	NPC472285
Remote Similarity	0.6502	NPC89562
Remote Similarity	0.6502	NPC470498
Remote Similarity	0.65	NPC311276
Remote Similarity	0.6495	NPC321911
Remote Similarity	0.6494	NPC103687
Remote Similarity	0.6494	NPC2497
Remote Similarity	0.6494	NPC132631
Remote Similarity	0.6492	NPC42483
Remote Similarity	0.649	NPC472110
Remote Similarity	0.649	NPC472109
Remote Similarity	0.6488	NPC203754
Remote Similarity	0.6488	NPC150048
Remote Similarity	0.6486	NPC256893
Remote Similarity	0.6485	NPC63751
Remote Similarity	0.6482	NPC279918
Remote Similarity	0.6481	NPC470499
Remote Similarity	0.6481	NPC116622
Remote Similarity	0.6481	NPC168911
Remote Similarity	0.648	NPC325903
Remote Similarity	0.6479	NPC99666
Remote Similarity	0.6471	NPC472123
Remote Similarity	0.6463	NPC310118
Remote Similarity	0.6463	NPC473317
Remote Similarity	0.6463	NPC470502
Remote Similarity	0.646	NPC177996
Remote Similarity	0.646	NPC147983
Remote Similarity	0.6457	NPC123976
Remote Similarity	0.6457	NPC167860
Remote Similarity	0.6456	NPC59269
Remote Similarity	0.6453	NPC222174
Remote Similarity	0.645	NPC478185
Remote Similarity	0.645	NPC282231
Remote Similarity	0.6442	NPC307191
Remote Similarity	0.6436	NPC474561
Remote Similarity	0.6436	NPC125659
Remote Similarity	0.6436	NPC49954
Remote Similarity	0.6436	NPC29702
Remote Similarity	0.6436	NPC160105
Remote Similarity	0.6436	NPC168702
Remote Similarity	0.6435	NPC470501
Remote Similarity	0.6435	NPC267928
Remote Similarity	0.6432	NPC300238
Remote Similarity	0.6432	NPC92796
Remote Similarity	0.6432	NPC135141
Remote Similarity	0.6429	NPC470233
Remote Similarity	0.6429	NPC314002
Remote Similarity	0.6425	NPC159856
Remote Similarity	0.6425	NPC476121
Remote Similarity	0.6425	NPC476124
Remote Similarity	0.6425	NPC133261
Remote Similarity	0.6422	NPC249040
Remote Similarity	0.6422	NPC19872
Remote Similarity	0.6418	NPC478184
Remote Similarity	0.6414	NPC141353
Remote Similarity	0.6411	NPC469358
Remote Similarity	0.6411	NPC220765
Remote Similarity	0.641	NPC115595
Remote Similarity	0.6408	NPC134586
Remote Similarity	0.6407	NPC470503
Remote Similarity	0.6402	NPC477167
Remote Similarity	0.6402	NPC473342
Remote Similarity	0.64	NPC118940
Remote Similarity	0.6398	NPC171171
Remote Similarity	0.6398	NPC315555
Remote Similarity	0.6396	NPC469765
Remote Similarity	0.6396	NPC469786
Remote Similarity	0.6396	NPC73952
Remote Similarity	0.6396	NPC259644
Remote Similarity	0.6396	NPC469763
Remote Similarity	0.6396	NPC244741
Remote Similarity	0.6396	NPC25008
Remote Similarity	0.6396	NPC469760
Remote Similarity	0.6395	NPC187145

Drug Structure

NPD1915 OpenBabel08211701392D 28 30 0 0 0 0 0 0 0 0999 V2000 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 -1.7321 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 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 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 -0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 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 -0.8660 -0.5000 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 1.5000 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 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -1.5827 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 0.0000 3.0000 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 -1.7321 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 O 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 -1.7321 7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 6 25 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 8 19 1 0 0 0 0 9 19 2 0 0 0 0 9 22 1 0 0 0 0 10 18 1 0 0 0 0 11 22 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 16 21 2 3 0 0 0 16 24 1 0 0 0 0 20 26 1 0 0 0 0 21 25 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	456.01
ALogP	0.8198
MLogP	2.23
XLogP	4.11
HDA	5
HBD	3
Rotatable Bonds	10
TPSA	91.38
RO5 Violation	0