NPASS drugs

Drug Information

Drug ID:	NPD6139
Drug Name:
Molecular Formula:	C25H20F4N4O3S
Canonical SMILES:	NCc1cccc(c1)n1nc(cc1C(=Nc1ccc(cc1F)c1ccccc1S(=O)(=O)C)O)C(F)(F)F
Standard InCHI:	InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)
Standard InCHIKey:	ZLUOAFAJSUPHOG-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6139

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	456
0.1-0.2	4235
0.2-0.3	11338
0.3-0.4	10511
0.4-0.5	2466
0.5-0.6	1639
0.6-0.7	244
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	0.7473	NPC316910
Remote Similarity	0.6804	NPC474791
Remote Similarity	0.6788	NPC141353
Remote Similarity	0.6701	NPC476118
Remote Similarity	0.6649	NPC38736
Remote Similarity	0.6615	NPC37548
Remote Similarity	0.6584	NPC34508
Remote Similarity	0.6577	NPC193370
Remote Similarity	0.6569	NPC248454
Remote Similarity	0.6564	NPC216221
Remote Similarity	0.6538	NPC476319
Remote Similarity	0.6535	NPC158129
Remote Similarity	0.6533	NPC472587
Remote Similarity	0.6532	NPC124636
Remote Similarity	0.6531	NPC184476
Remote Similarity	0.6528	NPC124005
Remote Similarity	0.6528	NPC187951
Remote Similarity	0.6526	NPC195314
Remote Similarity	0.652	NPC77022
Remote Similarity	0.6515	NPC131718
Remote Similarity	0.6505	NPC249662
Remote Similarity	0.6502	NPC313791
Remote Similarity	0.6495	NPC472193
Remote Similarity	0.6493	NPC471593
Remote Similarity	0.6492	NPC242556
Remote Similarity	0.648	NPC470507
Remote Similarity	0.6459	NPC15102
Remote Similarity	0.6456	NPC270009
Remote Similarity	0.6443	NPC288445
Remote Similarity	0.6442	NPC163055
Remote Similarity	0.6435	NPC102008
Remote Similarity	0.6432	NPC473320
Remote Similarity	0.6432	NPC149014
Remote Similarity	0.6429	NPC75726
Remote Similarity	0.6429	NPC110602
Remote Similarity	0.6429	NPC31385
Remote Similarity	0.6425	NPC129042
Remote Similarity	0.641	NPC148592
Remote Similarity	0.6406	NPC32200
Remote Similarity	0.6404	NPC280548
Remote Similarity	0.64	NPC16667
Remote Similarity	0.6396	NPC471458
Remote Similarity	0.6396	NPC66699
Remote Similarity	0.6394	NPC192270
Remote Similarity	0.6388	NPC173344
Remote Similarity	0.6382	NPC92796
Remote Similarity	0.6382	NPC135141
Remote Similarity	0.6368	NPC246700
Remote Similarity	0.6368	NPC102423
Remote Similarity	0.6364	NPC285469
Remote Similarity	0.6359	NPC56618
Remote Similarity	0.6359	NPC288785
Remote Similarity	0.6359	NPC134586
Remote Similarity	0.6355	NPC63751
Remote Similarity	0.6351	NPC175916
Remote Similarity	0.6343	NPC205403
Remote Similarity	0.6336	NPC98371
Remote Similarity	0.6336	NPC313884
Remote Similarity	0.6329	NPC211997
Remote Similarity	0.6329	NPC293472
Remote Similarity	0.6329	NPC68354
Remote Similarity	0.6329	NPC59269
Remote Similarity	0.6327	NPC24678
Remote Similarity	0.6327	NPC105818
Remote Similarity	0.6324	NPC194411
Remote Similarity	0.6323	NPC477111
Remote Similarity	0.6316	NPC314394
Remote Similarity	0.6303	NPC473189
Remote Similarity	0.63	NPC67056
Remote Similarity	0.6298	NPC472443
Remote Similarity	0.6298	NPC88363
Remote Similarity	0.6298	NPC176199
Remote Similarity	0.6298	NPC215795
Remote Similarity	0.6294	NPC216713
Remote Similarity	0.6293	NPC6982
Remote Similarity	0.6287	NPC180504
Remote Similarity	0.6287	NPC271734
Remote Similarity	0.6286	NPC48938
Remote Similarity	0.6279	NPC99666
Remote Similarity	0.6275	NPC44161
Remote Similarity	0.6268	NPC168486
Remote Similarity	0.6268	NPC222592
Remote Similarity	0.6263	NPC469765
Remote Similarity	0.6263	NPC469763
Remote Similarity	0.6263	NPC259644
Remote Similarity	0.6263	NPC469786
Remote Similarity	0.6263	NPC161108
Remote Similarity	0.6263	NPC73952
Remote Similarity	0.6263	NPC469760
Remote Similarity	0.6263	NPC25008
Remote Similarity	0.6262	NPC471294
Remote Similarity	0.6261	NPC24802
Remote Similarity	0.6256	NPC190007
Remote Similarity	0.6256	NPC472294
Remote Similarity	0.625	NPC299594
Remote Similarity	0.625	NPC314957
Remote Similarity	0.6239	NPC153042
Remote Similarity	0.6239	NPC272483
Remote Similarity	0.6233	NPC477113
Remote Similarity	0.6232	NPC471579
Remote Similarity	0.6232	NPC37423
Remote Similarity	0.6232	NPC275305
Remote Similarity	0.6231	NPC207726
Remote Similarity	0.6231	NPC212376
Remote Similarity	0.6231	NPC70922
Remote Similarity	0.6231	NPC80597
Remote Similarity	0.6231	NPC211572
Remote Similarity	0.6231	NPC75540
Remote Similarity	0.6226	NPC94943
Remote Similarity	0.6225	NPC160105
Remote Similarity	0.6225	NPC49954
Remote Similarity	0.6225	NPC474561
Remote Similarity	0.6224	NPC471957
Remote Similarity	0.6221	NPC133366
Remote Similarity	0.6215	NPC46413
Remote Similarity	0.6215	NPC128751
Remote Similarity	0.6209	NPC472444
Remote Similarity	0.6209	NPC19679
Remote Similarity	0.6207	NPC159319
Remote Similarity	0.6207	NPC311276
Remote Similarity	0.6205	NPC159856
Remote Similarity	0.6205	NPC314372
Remote Similarity	0.6204	NPC324149
Remote Similarity	0.6202	NPC203754
Remote Similarity	0.6202	NPC150048
Remote Similarity	0.6199	NPC469308
Remote Similarity	0.6197	NPC474707
Remote Similarity	0.6195	NPC317430
Remote Similarity	0.6186	NPC469497
Remote Similarity	0.6186	NPC106833
Remote Similarity	0.6184	NPC474409
Remote Similarity	0.6184	NPC259545
Remote Similarity	0.6182	NPC476175
Remote Similarity	0.6176	NPC470508
Remote Similarity	0.6175	NPC474177
Remote Similarity	0.6169	NPC469762
Remote Similarity	0.6168	NPC317030
Remote Similarity	0.6168	NPC204565
Remote Similarity	0.6164	NPC77555
Remote Similarity	0.6164	NPC132642
Remote Similarity	0.6164	NPC229332
Remote Similarity	0.6161	NPC233936
Remote Similarity	0.6158	NPC282231
Remote Similarity	0.6154	NPC329688
Remote Similarity	0.6154	NPC189812
Remote Similarity	0.615	NPC314002
Remote Similarity	0.6146	NPC109447
Remote Similarity	0.6143	NPC72980
Remote Similarity	0.6143	NPC232340
Remote Similarity	0.614	NPC173028
Remote Similarity	0.614	NPC65215
Remote Similarity	0.614	NPC294620
Remote Similarity	0.6138	NPC473930
Remote Similarity	0.6136	NPC265576
Remote Similarity	0.6135	NPC470498
Remote Similarity	0.6132	NPC212535
Remote Similarity	0.6127	NPC32028
Remote Similarity	0.6127	NPC194640
Remote Similarity	0.6123	NPC147810
Remote Similarity	0.6123	NPC5145
Remote Similarity	0.6122	NPC470504
Remote Similarity	0.6121	NPC171171
Remote Similarity	0.6121	NPC94752
Remote Similarity	0.6119	NPC469785
Remote Similarity	0.6119	NPC477889
Remote Similarity	0.6117	NPC154293
Remote Similarity	0.6116	NPC470500
Remote Similarity	0.6116	NPC475070
Remote Similarity	0.6114	NPC312092
Remote Similarity	0.6111	NPC95783
Remote Similarity	0.6108	NPC279918
Remote Similarity	0.6106	NPC314603
Remote Similarity	0.6104	NPC79386
Remote Similarity	0.6103	NPC204717
Remote Similarity	0.6103	NPC190296
Remote Similarity	0.6101	NPC473178
Remote Similarity	0.6093	NPC473177
Remote Similarity	0.6091	NPC232130
Remote Similarity	0.6087	NPC126481
Remote Similarity	0.6085	NPC475450
Remote Similarity	0.6085	NPC179365
Remote Similarity	0.6081	NPC106771
Remote Similarity	0.6081	NPC23420
Remote Similarity	0.6081	NPC303820
Remote Similarity	0.6081	NPC205254
Remote Similarity	0.608	NPC33421
Remote Similarity	0.6078	NPC315214
Remote Similarity	0.6078	NPC47298
Remote Similarity	0.6077	NPC472586
Remote Similarity	0.6075	NPC49051
Remote Similarity	0.6073	NPC294693
Remote Similarity	0.6071	NPC477135
Remote Similarity	0.607	NPC94157
Remote Similarity	0.6068	NPC49217
Remote Similarity	0.6068	NPC98187
Remote Similarity	0.6062	NPC323927
Remote Similarity	0.6061	NPC477110
Remote Similarity	0.6059	NPC230869
Remote Similarity	0.6056	NPC220765
Remote Similarity	0.6054	NPC94211

Drug Structure

NPD6139 OpenBabel08211709092D 40 43 0 0 0 0 0 0 0 0999 V2000 -1.0000 -0.0000 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 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1152 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8583 -0.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1641 -0.3006 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 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 -7.6994 -1.9479 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 -4.3871 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3936 -2.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6504 -1.6389 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 -6.9562 -1.2788 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 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 -5.1962 -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 -4.6962 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1084 -3.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0038 -4.3424 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9174 -3.9356 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1138 -3.2433 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.1857 -3.2862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 -2.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0052 -1.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.2346 -3.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9288 -3.9553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 15 1 0 0 0 0 6 17 2 0 0 0 0 7 18 2 0 0 0 0 8 22 2 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 21 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 16 18 1 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 26 1 0 0 0 0 20 31 1 0 0 0 0 21 24 1 0 0 0 0 21 33 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 32 2 0 0 0 0 24 31 2 3 0 0 0 24 34 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 30 38 1 0 0 0 0 30 39 1 0 0 0 0 32 33 1 0 0 0 0 34 40 1 0 0 0 0 35 37 2 0 0 0 0 36 37 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000574
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9895762
ChEBI
CAS Number

Drug Properties

Molecular Weight	532.12
ALogP	0.4482
MLogP	2.89
XLogP	6.555
HDA	7
HBD	2
Rotatable Bonds	14
TPSA	118.43
RO5 Violation	1