NPASS drugs

Drug Information

Drug ID:	NPD3224
Drug Name:	Vx-702
Molecular Formula:	C19H12F4N4O2
Canonical SMILES:	Fc1ccc(c(c1)F)c1nc(ccc1C(=N)O)N(c1c(F)cccc1F)C(=N)O
Standard InCHI:	InChI=1S/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28)6-7-15(26-16)27(19(25)29)17-12(21)2-1-3-13(17)22/h1-8H,(H2,24,28)(H2,25,29)
Standard InCHIKey:	FYSRKRZDBHOFAY-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3224

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	391
0.1-0.2	3041
0.2-0.3	9978
0.3-0.4	11940
0.4-0.5	3024
0.5-0.6	1723
0.6-0.7	770
0.7-0.8	22
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	0.8023	NPC208060
Intermediate Similarity	0.7955	NPC477891
Intermediate Similarity	0.7853	NPC144114
Intermediate Similarity	0.7746	NPC278874
Intermediate Similarity	0.7719	NPC224632
Intermediate Similarity	0.7657	NPC105758
Intermediate Similarity	0.7657	NPC476688
Intermediate Similarity	0.7657	NPC476686
Intermediate Similarity	0.7605	NPC288445
Intermediate Similarity	0.759	NPC471603
Intermediate Similarity	0.7401	NPC164664
Intermediate Similarity	0.7349	NPC60553
Intermediate Similarity	0.7312	NPC472289
Intermediate Similarity	0.7245	NPC243850
Intermediate Similarity	0.7184	NPC141353
Intermediate Similarity	0.7175	NPC476118
Intermediate Similarity	0.7166	NPC254762
Intermediate Similarity	0.7136	NPC130570
Intermediate Similarity	0.7081	NPC314394
Intermediate Similarity	0.7072	NPC158129
Intermediate Similarity	0.7045	NPC26850
Intermediate Similarity	0.7037	NPC230805
Intermediate Similarity	0.7033	NPC474409
Remote Similarity	0.6986	NPC2497
Remote Similarity	0.6983	NPC159319
Remote Similarity	0.6977	NPC161292
Remote Similarity	0.6966	NPC131718
Remote Similarity	0.6961	NPC317430
Remote Similarity	0.6944	NPC471178
Remote Similarity	0.6943	NPC54102
Remote Similarity	0.6943	NPC162689
Remote Similarity	0.6935	NPC478032
Remote Similarity	0.6927	NPC47298
Remote Similarity	0.6927	NPC315214
Remote Similarity	0.6915	NPC285923
Remote Similarity	0.691	NPC84508
Remote Similarity	0.6902	NPC317054
Remote Similarity	0.6889	NPC32028
Remote Similarity	0.6868	NPC44161
Remote Similarity	0.6865	NPC203754
Remote Similarity	0.6865	NPC288943
Remote Similarity	0.6865	NPC150048
Remote Similarity	0.6865	NPC134586
Remote Similarity	0.6848	NPC259545
Remote Similarity	0.6839	NPC114209
Remote Similarity	0.6837	NPC102008
Remote Similarity	0.6833	NPC177404
Remote Similarity	0.6831	NPC126481
Remote Similarity	0.6828	NPC211997
Remote Similarity	0.6828	NPC283152
Remote Similarity	0.6825	NPC190007
Remote Similarity	0.6821	NPC242209
Remote Similarity	0.6818	NPC153769
Remote Similarity	0.6811	NPC329688
Remote Similarity	0.6811	NPC189812
Remote Similarity	0.6798	NPC285469
Remote Similarity	0.6796	NPC102423
Remote Similarity	0.6796	NPC97367
Remote Similarity	0.6791	NPC88363
Remote Similarity	0.6791	NPC72980
Remote Similarity	0.679	NPC122718
Remote Similarity	0.6789	NPC94943
Remote Similarity	0.678	NPC26872
Remote Similarity	0.6778	NPC322644
Remote Similarity	0.6776	NPC63751
Remote Similarity	0.6772	NPC19679
Remote Similarity	0.6772	NPC212535
Remote Similarity	0.6772	NPC48938
Remote Similarity	0.6772	NPC243058
Remote Similarity	0.6763	NPC242556
Remote Similarity	0.6757	NPC471294
Remote Similarity	0.6757	NPC472123
Remote Similarity	0.6754	NPC314573
Remote Similarity	0.674	NPC59779
Remote Similarity	0.674	NPC124542
Remote Similarity	0.674	NPC471177
Remote Similarity	0.6738	NPC326575
Remote Similarity	0.6738	NPC219848
Remote Similarity	0.6737	NPC472294
Remote Similarity	0.6725	NPC280853
Remote Similarity	0.6724	NPC204141
Remote Similarity	0.6721	NPC49217
Remote Similarity	0.6709	NPC148140
Remote Similarity	0.6705	NPC37548
Remote Similarity	0.6702	NPC256268
Remote Similarity	0.6702	NPC232340
Remote Similarity	0.6702	NPC476319
Remote Similarity	0.6699	NPC282247
Remote Similarity	0.6699	NPC48317
Remote Similarity	0.6686	NPC245657
Remote Similarity	0.6686	NPC285016
Remote Similarity	0.6685	NPC36168
Remote Similarity	0.6684	NPC56618
Remote Similarity	0.6683	NPC249040
Remote Similarity	0.6667	NPC99666
Remote Similarity	0.6667	NPC324149
Remote Similarity	0.6667	NPC90415
Remote Similarity	0.6667	NPC306397
Remote Similarity	0.6667	NPC278451
Remote Similarity	0.6667	NPC129721
Remote Similarity	0.6667	NPC81561
Remote Similarity	0.6667	NPC477166
Remote Similarity	0.6667	NPC34508
Remote Similarity	0.6667	NPC304187
Remote Similarity	0.6667	NPC103687
Remote Similarity	0.6667	NPC471596
Remote Similarity	0.6667	NPC132631
Remote Similarity	0.6651	NPC116622
Remote Similarity	0.6649	NPC203635
Remote Similarity	0.6649	NPC59269
Remote Similarity	0.6649	NPC62069
Remote Similarity	0.6648	NPC16667
Remote Similarity	0.6648	NPC207726
Remote Similarity	0.6631	NPC312872
Remote Similarity	0.6631	NPC303225
Remote Similarity	0.663	NPC98187
Remote Similarity	0.6616	NPC474188
Remote Similarity	0.6615	NPC473189
Remote Similarity	0.6614	NPC472443
Remote Similarity	0.6612	NPC162268
Remote Similarity	0.661	NPC124005
Remote Similarity	0.661	NPC187951
Remote Similarity	0.6607	NPC256893
Remote Similarity	0.6604	NPC220851
Remote Similarity	0.6599	NPC195314
Remote Similarity	0.6598	NPC128751
Remote Similarity	0.6598	NPC246700
Remote Similarity	0.6597	NPC472110
Remote Similarity	0.6597	NPC472108
Remote Similarity	0.6597	NPC139291
Remote Similarity	0.6597	NPC472109
Remote Similarity	0.6596	NPC472122
Remote Similarity	0.6596	NPC24594
Remote Similarity	0.6593	NPC279918
Remote Similarity	0.6588	NPC272174
Remote Similarity	0.6584	NPC223427
Remote Similarity	0.6583	NPC474916
Remote Similarity	0.6582	NPC477167
Remote Similarity	0.6582	NPC473342
Remote Similarity	0.6578	NPC313791
Remote Similarity	0.6571	NPC471598
Remote Similarity	0.6568	NPC184437
Remote Similarity	0.6566	NPC212125
Remote Similarity	0.6564	NPC469497
Remote Similarity	0.6564	NPC95783
Remote Similarity	0.6564	NPC106833
Remote Similarity	0.6557	NPC474896
Remote Similarity	0.6557	NPC79911
Remote Similarity	0.6557	NPC282231
Remote Similarity	0.6556	NPC471458
Remote Similarity	0.6556	NPC120070
Remote Similarity	0.6556	NPC476219
Remote Similarity	0.6556	NPC470507
Remote Similarity	0.6556	NPC38736
Remote Similarity	0.6552	NPC475070
Remote Similarity	0.6548	NPC476689
Remote Similarity	0.6548	NPC476685
Remote Similarity	0.6548	NPC476687
Remote Similarity	0.6546	NPC66083
Remote Similarity	0.6546	NPC46580
Remote Similarity	0.6543	NPC215519
Remote Similarity	0.6541	NPC474561
Remote Similarity	0.6541	NPC49954
Remote Similarity	0.6541	NPC160105
Remote Similarity	0.6538	NPC230869
Remote Similarity	0.6538	NPC67056
Remote Similarity	0.6533	NPC70956
Remote Similarity	0.6533	NPC77555
Remote Similarity	0.6533	NPC153042
Remote Similarity	0.6533	NPC141454
Remote Similarity	0.6533	NPC243834
Remote Similarity	0.6528	NPC314002
Remote Similarity	0.6528	NPC15102
Remote Similarity	0.6526	NPC270009
Remote Similarity	0.6526	NPC31097
Remote Similarity	0.6526	NPC133261
Remote Similarity	0.6512	NPC314102
Remote Similarity	0.6512	NPC251722
Remote Similarity	0.6512	NPC125746
Remote Similarity	0.651	NPC472444
Remote Similarity	0.651	NPC133306
Remote Similarity	0.651	NPC220765
Remote Similarity	0.6508	NPC84347
Remote Similarity	0.6506	NPC250361
Remote Similarity	0.6505	NPC476116
Remote Similarity	0.6503	NPC120798
Remote Similarity	0.6503	NPC81229
Remote Similarity	0.6503	NPC255229
Remote Similarity	0.65	NPC469765
Remote Similarity	0.65	NPC73952
Remote Similarity	0.65	NPC469760
Remote Similarity	0.65	NPC259644
Remote Similarity	0.65	NPC25008
Remote Similarity	0.65	NPC469786
Remote Similarity	0.65	NPC469763
Remote Similarity	0.6497	NPC280964
Remote Similarity	0.6497	NPC141915
Remote Similarity	0.6497	NPC129042
Remote Similarity	0.6497	NPC114335
Remote Similarity	0.6495	NPC171171

Drug Structure

NPD3224 OpenBabel08211703112D 33 35 0 0 0 0 0 0 0 0999 V2000 -4.3301 -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 -3.4641 -2.0000 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 2.5981 -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 -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 3.4641 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 -1.5000 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 -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 -0.8660 -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 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 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 4.3301 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 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 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 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 3.4641 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 12 1 0 0 0 0 3 13 2 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 20 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 17 2 0 0 0 0 12 21 1 0 0 0 0 13 17 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 26 2 0 0 0 0 15 27 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 24 2 0 0 0 0 18 28 1 0 0 0 0 19 25 2 0 0 0 0 19 27 1 0 0 0 0 19 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000260
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10341154
ChEBI
CAS Number

Drug Properties

Molecular Weight	404.09
ALogP	1.7627
MLogP	2.45
XLogP	6.387
HDA	6
HBD	4
Rotatable Bonds	11
TPSA	104.29
RO5 Violation	1