NPASS drugs

Drug Information

Drug ID:	NPD2384
Drug Name:
Molecular Formula:	C17H16FN3
Canonical SMILES:	CC(c1cc(nc(=N)[nH]1)c1ccc(c2c1cccc2)F)C
Standard InCHI:	InChI=1S/C17H16FN3/c1-10(2)15-9-16(21-17(19)20-15)13-7-8-14(18)12-6-4-3-5-11(12)13/h3-10H,1-2H3,(H2,19,20,21)
Standard InCHIKey:	ZZZQXCUPAJFVBN-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2384

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	418
0.1-0.2	2524
0.2-0.3	9998
0.3-0.4	13648
0.4-0.5	3732
0.5-0.6	526
0.6-0.7	43
0.7-0.8	1
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	0.7107	NPC314141
Remote Similarity	0.6807	NPC473498
Remote Similarity	0.6667	NPC133162
Remote Similarity	0.6639	NPC275467
Remote Similarity	0.6481	NPC471868
Remote Similarity	0.6435	NPC469330
Remote Similarity	0.6429	NPC262393
Remote Similarity	0.6357	NPC192209
Remote Similarity	0.6355	NPC159661
Remote Similarity	0.6339	NPC60408
Remote Similarity	0.6293	NPC322040
Remote Similarity	0.629	NPC302790
Remote Similarity	0.629	NPC77294
Remote Similarity	0.6275	NPC139416
Remote Similarity	0.6275	NPC246822
Remote Similarity	0.6275	NPC213570
Remote Similarity	0.625	NPC54269
Remote Similarity	0.6239	NPC329430
Remote Similarity	0.6231	NPC313449
Remote Similarity	0.6202	NPC288232
Remote Similarity	0.6174	NPC476160
Remote Similarity	0.6172	NPC187036
Remote Similarity	0.6168	NPC249018
Remote Similarity	0.6168	NPC3190
Remote Similarity	0.6165	NPC273830
Remote Similarity	0.6154	NPC87099
Remote Similarity	0.6154	NPC280135
Remote Similarity	0.6154	NPC193578
Remote Similarity	0.6154	NPC39799
Remote Similarity	0.6154	NPC158028
Remote Similarity	0.6154	NPC135433
Remote Similarity	0.6154	NPC226999
Remote Similarity	0.6154	NPC7067
Remote Similarity	0.6154	NPC1008
Remote Similarity	0.6147	NPC315216
Remote Similarity	0.6132	NPC307195
Remote Similarity	0.6058	NPC251490
Remote Similarity	0.6058	NPC72670
Remote Similarity	0.6047	NPC296163
Remote Similarity	0.6038	NPC258492
Remote Similarity	0.6038	NPC96835
Remote Similarity	0.6034	NPC191444
Remote Similarity	0.6028	NPC475450
Remote Similarity	0.6	NPC311242
Remote Similarity	0.5983	NPC470926
Remote Similarity	0.5966	NPC108339
Remote Similarity	0.5963	NPC245896
Remote Similarity	0.5963	NPC255345
Remote Similarity	0.5963	NPC66270
Remote Similarity	0.5957	NPC475428
Remote Similarity	0.5952	NPC434
Remote Similarity	0.5952	NPC79618
Remote Similarity	0.5948	NPC176858
Remote Similarity	0.5943	NPC1901
Remote Similarity	0.5935	NPC239854
Remote Similarity	0.5932	NPC108800
Remote Similarity	0.5917	NPC471320
Remote Similarity	0.5917	NPC471319
Remote Similarity	0.5894	NPC477134
Remote Similarity	0.5893	NPC14326
Remote Similarity	0.5887	NPC473587
Remote Similarity	0.5882	NPC291066
Remote Similarity	0.5882	NPC32312
Remote Similarity	0.5882	NPC155172
Remote Similarity	0.5874	NPC473930
Remote Similarity	0.5867	NPC204141
Remote Similarity	0.5859	NPC470127
Remote Similarity	0.5856	NPC50063
Remote Similarity	0.585	NPC312092
Remote Similarity	0.5845	NPC22079
Remote Similarity	0.5841	NPC119677
Remote Similarity	0.5833	NPC161972
Remote Similarity	0.5833	NPC303045
Remote Similarity	0.5826	NPC203076
Remote Similarity	0.5822	NPC125746
Remote Similarity	0.5821	NPC264580
Remote Similarity	0.5817	NPC33421
Remote Similarity	0.5816	NPC473762
Remote Similarity	0.5804	NPC179365
Remote Similarity	0.5796	NPC206819
Remote Similarity	0.5796	NPC318065
Remote Similarity	0.5794	NPC474559
Remote Similarity	0.5789	NPC169016
Remote Similarity	0.5784	NPC113670
Remote Similarity	0.5784	NPC45756
Remote Similarity	0.5781	NPC164802
Remote Similarity	0.578	NPC139658
Remote Similarity	0.578	NPC110264
Remote Similarity	0.5769	NPC6107
Remote Similarity	0.5769	NPC267443
Remote Similarity	0.5763	NPC172128
Remote Similarity	0.5755	NPC122718
Remote Similarity	0.5755	NPC263385
Remote Similarity	0.5726	NPC474582
Remote Similarity	0.5724	NPC143872
Remote Similarity	0.5714	NPC477937
Remote Similarity	0.5704	NPC9856
Remote Similarity	0.5694	NPC101165
Remote Similarity	0.5693	NPC475915
Remote Similarity	0.569	NPC258046
Remote Similarity	0.5686	NPC71009
Remote Similarity	0.5686	NPC22786
Remote Similarity	0.5677	NPC470233
Remote Similarity	0.5674	NPC250361
Remote Similarity	0.5673	NPC113837
Remote Similarity	0.5673	NPC289915
Remote Similarity	0.5669	NPC184476
Remote Similarity	0.5649	NPC124005
Remote Similarity	0.5649	NPC275410
Remote Similarity	0.5639	NPC205652
Remote Similarity	0.5634	NPC313722
Remote Similarity	0.5633	NPC286427
Remote Similarity	0.5625	NPC476685
Remote Similarity	0.5625	NPC476687
Remote Similarity	0.5625	NPC476689
Remote Similarity	0.562	NPC471309
Remote Similarity	0.561	NPC472258
Remote Similarity	0.561	NPC33168
Remote Similarity	0.5603	NPC3210
Remote Similarity	0.5603	NPC252794
Remote Similarity	0.56	NPC59084

Drug Structure

NPD2384 OpenBabel08211702172D 23 25 0 0 0 0 0 0 0 0999 V2000 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 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 -4.3301 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 -2.5981 -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 0.0000 3.0000 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 -3.4641 0.0000 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 -3.4641 -1.0000 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 -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 -4.3301 -1.5000 0.0000 F 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 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000965
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	196968
ChEBI
CAS Number

Drug Properties

Molecular Weight	281.13
ALogP	0.2569
MLogP	2.89
XLogP	4.935
HDA	3
HBD	2
Rotatable Bonds	5
TPSA	48.24
RO5 Violation	0