NPASS drugs

Drug Information

Drug ID:	NPD6156
Drug Name:
Molecular Formula:	C25H22F3N5O4S
Canonical SMILES:	O=C(c1cc(c(n(c1=O)c1cccc(c1)C(F)(F)F)C)c1ccnn1C)NCc1ccc(cn1)S(=O)(=O)C
Standard InCHI:	InChI=1S/C25H22F3N5O4S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,30,34)
Standard InCHIKey:	QNQZWEGMKJBHEM-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6156

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	522
0.1-0.2	9453
0.2-0.3	14714
0.3-0.4	2877
0.4-0.5	1599
0.5-0.6	1407
0.6-0.7	314
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	0.7358	NPC91895
Intermediate Similarity	0.715	NPC478182
Intermediate Similarity	0.7062	NPC478184
Intermediate Similarity	0.701	NPC478185
Remote Similarity	0.6995	NPC293487
Remote Similarity	0.6943	NPC316910
Remote Similarity	0.6904	NPC478183
Remote Similarity	0.6857	NPC294693
Remote Similarity	0.6834	NPC32534
Remote Similarity	0.6816	NPC471579
Remote Similarity	0.6759	NPC143325
Remote Similarity	0.6748	NPC467063
Remote Similarity	0.6742	NPC75726
Remote Similarity	0.6742	NPC31385
Remote Similarity	0.6742	NPC110602
Remote Similarity	0.6733	NPC469529
Remote Similarity	0.6728	NPC88115
Remote Similarity	0.6716	NPC12649
Remote Similarity	0.6715	NPC99939
Remote Similarity	0.6715	NPC308931
Remote Similarity	0.6714	NPC167710
Remote Similarity	0.6713	NPC106757
Remote Similarity	0.6701	NPC200214
Remote Similarity	0.6683	NPC24864
Remote Similarity	0.6667	NPC469308
Remote Similarity	0.6636	NPC66699
Remote Similarity	0.6634	NPC11126
Remote Similarity	0.6619	NPC103119
Remote Similarity	0.6606	NPC317701
Remote Similarity	0.6604	NPC216550
Remote Similarity	0.6599	NPC469897
Remote Similarity	0.6591	NPC175916
Remote Similarity	0.6587	NPC228835
Remote Similarity	0.6564	NPC470233
Remote Similarity	0.6564	NPC472260
Remote Similarity	0.6555	NPC133003
Remote Similarity	0.6547	NPC124636
Remote Similarity	0.654	NPC255909
Remote Similarity	0.6528	NPC478186
Remote Similarity	0.6526	NPC238499
Remote Similarity	0.6524	NPC94752
Remote Similarity	0.6522	NPC16659
Remote Similarity	0.6522	NPC73994
Remote Similarity	0.6518	NPC193370
Remote Similarity	0.6507	NPC477003
Remote Similarity	0.6505	NPC248454
Remote Similarity	0.6485	NPC56233
Remote Similarity	0.6477	NPC470440
Remote Similarity	0.6476	NPC173344
Remote Similarity	0.6473	NPC265710
Remote Similarity	0.6455	NPC65408
Remote Similarity	0.6447	NPC281094
Remote Similarity	0.6447	NPC149014
Remote Similarity	0.6444	NPC153980
Remote Similarity	0.6444	NPC6865
Remote Similarity	0.6442	NPC164228
Remote Similarity	0.6429	NPC21429
Remote Similarity	0.6429	NPC40070
Remote Similarity	0.6425	NPC473380
Remote Similarity	0.6425	NPC240088
Remote Similarity	0.6422	NPC19170
Remote Similarity	0.6418	NPC225018
Remote Similarity	0.6415	NPC17059
Remote Similarity	0.6402	NPC476460
Remote Similarity	0.64	NPC72956
Remote Similarity	0.6396	NPC216713
Remote Similarity	0.6391	NPC77022
Remote Similarity	0.6386	NPC317105
Remote Similarity	0.6385	NPC213629
Remote Similarity	0.6381	NPC470205
Remote Similarity	0.6381	NPC163055
Remote Similarity	0.6379	NPC476817
Remote Similarity	0.6378	NPC321911
Remote Similarity	0.6368	NPC141612
Remote Similarity	0.6368	NPC122141
Remote Similarity	0.6368	NPC17273
Remote Similarity	0.6368	NPC135601
Remote Similarity	0.6364	NPC216221
Remote Similarity	0.6364	NPC325903
Remote Similarity	0.6356	NPC147810
Remote Similarity	0.6355	NPC324091
Remote Similarity	0.6351	NPC165495
Remote Similarity	0.6346	NPC28848
Remote Similarity	0.6346	NPC83774
Remote Similarity	0.6346	NPC14325
Remote Similarity	0.6341	NPC194411
Remote Similarity	0.634	NPC297862
Remote Similarity	0.6333	NPC191415
Remote Similarity	0.6327	NPC469811
Remote Similarity	0.6327	NPC179787
Remote Similarity	0.6327	NPC471957
Remote Similarity	0.6327	NPC201380
Remote Similarity	0.6324	NPC114637
Remote Similarity	0.6318	NPC56765
Remote Similarity	0.6318	NPC206819
Remote Similarity	0.6318	NPC318065
Remote Similarity	0.6313	NPC470823
Remote Similarity	0.63	NPC471194
Remote Similarity	0.63	NPC471193
Remote Similarity	0.6288	NPC471192
Remote Similarity	0.6286	NPC61011
Remote Similarity	0.628	NPC161861
Remote Similarity	0.6279	NPC268966
Remote Similarity	0.6276	NPC63545
Remote Similarity	0.6274	NPC470003
Remote Similarity	0.6274	NPC46895
Remote Similarity	0.6273	NPC220797
Remote Similarity	0.6273	NPC201266
Remote Similarity	0.6273	NPC474318
Remote Similarity	0.6273	NPC268744
Remote Similarity	0.6273	NPC153123
Remote Similarity	0.6273	NPC475914
Remote Similarity	0.6268	NPC68354
Remote Similarity	0.6267	NPC326422
Remote Similarity	0.6267	NPC198673
Remote Similarity	0.6256	NPC272483
Remote Similarity	0.6256	NPC470203
Remote Similarity	0.625	NPC275305
Remote Similarity	0.625	NPC117244
Remote Similarity	0.625	NPC469938
Remote Similarity	0.625	NPC473763
Remote Similarity	0.625	NPC37423
Remote Similarity	0.6244	NPC13456
Remote Similarity	0.6244	NPC470111
Remote Similarity	0.6244	NPC77241
Remote Similarity	0.6244	NPC269203
Remote Similarity	0.6244	NPC166209
Remote Similarity	0.6238	NPC248462
Remote Similarity	0.6237	NPC277157
Remote Similarity	0.6227	NPC168911
Remote Similarity	0.6227	NPC470499
Remote Similarity	0.6226	NPC102755
Remote Similarity	0.6226	NPC270834
Remote Similarity	0.6224	NPC467188
Remote Similarity	0.6224	NPC314372
Remote Similarity	0.6219	NPC51054
Remote Similarity	0.6218	NPC73767
Remote Similarity	0.6218	NPC110126
Remote Similarity	0.6217	NPC470732
Remote Similarity	0.6217	NPC470731
Remote Similarity	0.6215	NPC311858
Remote Similarity	0.6214	NPC63751
Remote Similarity	0.6207	NPC44773
Remote Similarity	0.6207	NPC470204
Remote Similarity	0.6207	NPC215584
Remote Similarity	0.6205	NPC190296
Remote Similarity	0.62	NPC251391
Remote Similarity	0.6199	NPC293917
Remote Similarity	0.6199	NPC192674
Remote Similarity	0.6198	NPC314102
Remote Similarity	0.6198	NPC251722
Remote Similarity	0.6197	NPC312942
Remote Similarity	0.6197	NPC327095
Remote Similarity	0.6197	NPC253987
Remote Similarity	0.6195	NPC475024
Remote Similarity	0.6195	NPC233380
Remote Similarity	0.619	NPC59269
Remote Similarity	0.619	NPC284775
Remote Similarity	0.619	NPC157583
Remote Similarity	0.6188	NPC236711
Remote Similarity	0.6186	NPC469784
Remote Similarity	0.6186	NPC469761
Remote Similarity	0.6186	NPC469767
Remote Similarity	0.6186	NPC469783
Remote Similarity	0.6186	NPC469779
Remote Similarity	0.6186	NPC469768
Remote Similarity	0.6186	NPC469780
Remote Similarity	0.6184	NPC65080
Remote Similarity	0.6181	NPC105818
Remote Similarity	0.6181	NPC53947
Remote Similarity	0.6181	NPC148592
Remote Similarity	0.6181	NPC24678
Remote Similarity	0.6172	NPC293216
Remote Similarity	0.6171	NPC121327
Remote Similarity	0.617	NPC40455
Remote Similarity	0.6169	NPC476219
Remote Similarity	0.6168	NPC15102
Remote Similarity	0.6167	NPC63279
Remote Similarity	0.6165	NPC474561
Remote Similarity	0.6165	NPC49954
Remote Similarity	0.6162	NPC27740
Remote Similarity	0.6162	NPC100726
Remote Similarity	0.6162	NPC105811
Remote Similarity	0.6161	NPC215795
Remote Similarity	0.6161	NPC176199
Remote Similarity	0.6158	NPC474791
Remote Similarity	0.6158	NPC92796
Remote Similarity	0.6158	NPC135141
Remote Similarity	0.6154	NPC88121
Remote Similarity	0.6154	NPC212213
Remote Similarity	0.6154	NPC239954
Remote Similarity	0.6154	NPC473640
Remote Similarity	0.6154	NPC469766
Remote Similarity	0.6154	NPC171317
Remote Similarity	0.615	NPC70406
Remote Similarity	0.6147	NPC272458
Remote Similarity	0.6146	NPC90723
Remote Similarity	0.6143	NPC280852
Remote Similarity	0.6142	NPC285731
Remote Similarity	0.6141	NPC297642

Drug Structure

NPD6156 OpenBabel08211709092D 39 42 0 0 0 0 0 0 0 0999 V2000 7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8849 3.7195 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 10.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5055 2.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2976 3.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3660 -1.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.3660 -0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -1.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1636 4.1808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9067 3.5116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.8660 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 -1.0000 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 4.0000 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 32 1 0 0 0 0 3 38 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 16 1 0 0 0 0 6 18 2 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 22 2 0 0 0 0 10 31 2 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 20 1 0 0 0 0 12 21 2 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 14 19 2 0 0 0 0 14 29 1 0 0 0 0 15 20 2 0 0 0 0 15 33 1 0 0 0 0 16 25 1 0 0 0 0 17 29 2 0 0 0 0 18 33 1 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 32 1 0 0 0 0 23 30 1 0 0 0 0 23 34 2 0 0 0 0 24 33 1 0 0 0 0 24 35 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 30 39 1 0 0 0 0 31 32 1 0 0 0 0 36 38 2 0 0 0 0 37 38 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000489
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	46861623
ChEBI
CAS Number

Drug Properties

Molecular Weight	545.13
ALogP	0.1698
MLogP	2.78
XLogP	3.956
HDA	9
HBD	1
Rotatable Bonds	14
TPSA	122.64
RO5 Violation	0