NPASS drugs

Drug Information

Drug ID:	NPD4371
Drug Name:
Molecular Formula:	C21H20FN7
Canonical SMILES:	Fc1ccc(cc1)[C@@H](N=c1cc(cc([nH]1)N=c1cncc[nH]1)c1cnn(c1)C)C
Standard InCHI:	InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1
Standard InCHIKey:	UQTPDWDAYHAZNT-AWEZNQCLSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4371

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	718
0.1-0.2	9821
0.2-0.3	13467
0.3-0.4	3675
0.4-0.5	2099
0.5-0.6	890
0.6-0.7	217
0.7-0.8	3
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	0.7303	NPC101165
Intermediate Similarity	0.7181	NPC27740
Intermediate Similarity	0.7143	NPC143872
Remote Similarity	0.6908	NPC166424
Remote Similarity	0.6908	NPC146373
Remote Similarity	0.6908	NPC245244
Remote Similarity	0.6867	NPC470233
Remote Similarity	0.6867	NPC48564
Remote Similarity	0.6867	NPC265605
Remote Similarity	0.6867	NPC182570
Remote Similarity	0.6859	NPC471322
Remote Similarity	0.6857	NPC471579
Remote Similarity	0.6855	NPC125746
Remote Similarity	0.6832	NPC469767
Remote Similarity	0.6832	NPC469779
Remote Similarity	0.6832	NPC469768
Remote Similarity	0.6832	NPC469784
Remote Similarity	0.6832	NPC469780
Remote Similarity	0.6832	NPC469783
Remote Similarity	0.6832	NPC469761
Remote Similarity	0.6824	NPC122141
Remote Similarity	0.679	NPC469766
Remote Similarity	0.6784	NPC470203
Remote Similarity	0.677	NPC110126
Remote Similarity	0.677	NPC73767
Remote Similarity	0.6765	NPC318065
Remote Similarity	0.6765	NPC206819
Remote Similarity	0.675	NPC105127
Remote Similarity	0.675	NPC84911
Remote Similarity	0.6725	NPC470204
Remote Similarity	0.6687	NPC29886
Remote Similarity	0.6687	NPC96102
Remote Similarity	0.6687	NPC261195
Remote Similarity	0.6686	NPC225018
Remote Similarity	0.6646	NPC82295
Remote Similarity	0.6609	NPC17751
Remote Similarity	0.6609	NPC280864
Remote Similarity	0.6607	NPC53947
Remote Similarity	0.6571	NPC49217
Remote Similarity	0.657	NPC41257
Remote Similarity	0.657	NPC56765
Remote Similarity	0.6566	NPC204141
Remote Similarity	0.6566	NPC314372
Remote Similarity	0.6561	NPC89490
Remote Similarity	0.655	NPC476464
Remote Similarity	0.6545	NPC190296
Remote Similarity	0.6527	NPC288838
Remote Similarity	0.6524	NPC279081
Remote Similarity	0.6519	NPC475105
Remote Similarity	0.6519	NPC329896
Remote Similarity	0.6519	NPC475090
Remote Similarity	0.6512	NPC286427
Remote Similarity	0.6509	NPC105818
Remote Similarity	0.6509	NPC24678
Remote Similarity	0.6497	NPC194411
Remote Similarity	0.6478	NPC282398
Remote Similarity	0.6477	NPC49954
Remote Similarity	0.6477	NPC474561
Remote Similarity	0.6457	NPC317105
Remote Similarity	0.645	NPC321911
Remote Similarity	0.6447	NPC91958
Remote Similarity	0.6442	NPC150259
Remote Similarity	0.6441	NPC63751
Remote Similarity	0.6433	NPC325903
Remote Similarity	0.6433	NPC469765
Remote Similarity	0.6433	NPC73952
Remote Similarity	0.6433	NPC469763
Remote Similarity	0.6433	NPC469760
Remote Similarity	0.6433	NPC259644
Remote Similarity	0.6433	NPC25008
Remote Similarity	0.6433	NPC469786
Remote Similarity	0.6429	NPC16659
Remote Similarity	0.6424	NPC313449
Remote Similarity	0.6424	NPC230002
Remote Similarity	0.6416	NPC216643
Remote Similarity	0.6416	NPC193740
Remote Similarity	0.6412	NPC40070
Remote Similarity	0.641	NPC476322
Remote Similarity	0.64	NPC282231
Remote Similarity	0.6395	NPC70922
Remote Similarity	0.6395	NPC476219
Remote Similarity	0.6395	NPC120070
Remote Similarity	0.6395	NPC80597
Remote Similarity	0.6395	NPC75540
Remote Similarity	0.6395	NPC212376
Remote Similarity	0.6395	NPC211572
Remote Similarity	0.6391	NPC469811
Remote Similarity	0.6391	NPC471957
Remote Similarity	0.6391	NPC201380
Remote Similarity	0.6391	NPC179787
Remote Similarity	0.6389	NPC275305
Remote Similarity	0.6389	NPC37423
Remote Similarity	0.6386	NPC476454
Remote Similarity	0.6382	NPC471402
Remote Similarity	0.6382	NPC240136
Remote Similarity	0.6382	NPC297486
Remote Similarity	0.6376	NPC314141
Remote Similarity	0.6375	NPC22079
Remote Similarity	0.6374	NPC265710
Remote Similarity	0.6369	NPC159856
Remote Similarity	0.6364	NPC194640
Remote Similarity	0.6358	NPC51054
Remote Similarity	0.6346	NPC290094
Remote Similarity	0.6343	NPC279918
Remote Similarity	0.6341	NPC314102
Remote Similarity	0.6341	NPC251722
Remote Similarity	0.634	NPC143603
Remote Similarity	0.6337	NPC200214
Remote Similarity	0.6337	NPC232798
Remote Similarity	0.6331	NPC63545
Remote Similarity	0.6319	NPC68354
Remote Similarity	0.6319	NPC59269
Remote Similarity	0.6312	NPC476131
Remote Similarity	0.6304	NPC307191
Remote Similarity	0.6301	NPC476297
Remote Similarity	0.6298	NPC317054
Remote Similarity	0.6298	NPC280297
Remote Similarity	0.6292	NPC160105
Remote Similarity	0.6291	NPC288232
Remote Similarity	0.6287	NPC63157
Remote Similarity	0.6287	NPC473868
Remote Similarity	0.6286	NPC135141
Remote Similarity	0.6286	NPC92796
Remote Similarity	0.6284	NPC176199
Remote Similarity	0.6284	NPC215795
Remote Similarity	0.628	NPC325252
Remote Similarity	0.6279	NPC470823
Remote Similarity	0.6278	NPC201634
Remote Similarity	0.6273	NPC69914
Remote Similarity	0.6271	NPC90723
Remote Similarity	0.6264	NPC469785
Remote Similarity	0.6263	NPC477167
Remote Similarity	0.6263	NPC473342
Remote Similarity	0.6263	NPC304187
Remote Similarity	0.6263	NPC477166
Remote Similarity	0.625	NPC44773
Remote Similarity	0.625	NPC215584
Remote Similarity	0.625	NPC20144
Remote Similarity	0.6243	NPC141926
Remote Similarity	0.6242	NPC46358
Remote Similarity	0.6242	NPC65408
Remote Similarity	0.6242	NPC27802
Remote Similarity	0.6237	NPC108011
Remote Similarity	0.623	NPC240088
Remote Similarity	0.623	NPC473380
Remote Similarity	0.6229	NPC469897
Remote Similarity	0.6229	NPC167635
Remote Similarity	0.6229	NPC469762
Remote Similarity	0.6228	NPC59084
Remote Similarity	0.6226	NPC202957
Remote Similarity	0.6226	NPC169625
Remote Similarity	0.6207	NPC34844
Remote Similarity	0.6203	NPC15102
Remote Similarity	0.6203	NPC308931
Remote Similarity	0.6203	NPC99939
Remote Similarity	0.6201	NPC54988
Remote Similarity	0.6199	NPC21605
Remote Similarity	0.6193	NPC300238
Remote Similarity	0.6193	NPC475990
Remote Similarity	0.6188	NPC471313
Remote Similarity	0.6188	NPC471311
Remote Similarity	0.6185	NPC469975
Remote Similarity	0.6185	NPC216713
Remote Similarity	0.6182	NPC218268
Remote Similarity	0.618	NPC311276
Remote Similarity	0.6178	NPC329825
Remote Similarity	0.6176	NPC86288
Remote Similarity	0.6175	NPC474958
Remote Similarity	0.6175	NPC280852
Remote Similarity	0.6168	NPC315348
Remote Similarity	0.6168	NPC316811
Remote Similarity	0.6168	NPC32002
Remote Similarity	0.6168	NPC88097
Remote Similarity	0.6163	NPC282531
Remote Similarity	0.6159	NPC187036
Remote Similarity	0.6154	NPC477611
Remote Similarity	0.6154	NPC314603
Remote Similarity	0.6149	NPC164802
Remote Similarity	0.6144	NPC84268
Remote Similarity	0.6141	NPC248454
Remote Similarity	0.614	NPC316069
Remote Similarity	0.6136	NPC316910
Remote Similarity	0.6136	NPC236711
Remote Similarity	0.6135	NPC324611
Remote Similarity	0.6131	NPC2949
Remote Similarity	0.6129	NPC233936
Remote Similarity	0.6121	NPC198988
Remote Similarity	0.6114	NPC477815
Remote Similarity	0.6108	NPC6865
Remote Similarity	0.6108	NPC11126
Remote Similarity	0.6108	NPC153980
Remote Similarity	0.6105	NPC470111
Remote Similarity	0.6101	NPC52764
Remote Similarity	0.6099	NPC470498
Remote Similarity	0.6091	NPC469308
Remote Similarity	0.6089	NPC469813
Remote Similarity	0.6089	NPC78375
Remote Similarity	0.6089	NPC247987
Remote Similarity	0.6089	NPC40779
Remote Similarity	0.6089	NPC478184

Drug Structure

NPD4371 OpenBabel08211705262D 31 34 0 0 1 0 0 0 0 0999 V2000 2.0981 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 5.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 4.0388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9641 4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 5.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 6.0388 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 2.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 4.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 4.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 4.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 4.5388 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 -3.9641 5.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 5.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 29 1 0 0 0 0 3 5 1 0 0 0 0 3 15 2 0 0 0 0 4 6 2 0 0 0 0 4 15 1 0 0 0 0 5 18 2 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 16 2 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 20 2 0 0 0 0 11 17 1 0 0 0 0 11 25 2 0 0 0 0 12 21 1 0 0 0 0 12 23 2 0 0 0 0 13 17 2 0 0 0 0 13 29 1 0 0 0 0 14 1 1 6 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 16 17 1 0 0 0 0 18 22 1 0 0 0 0 19 26 2 3 0 0 0 19 27 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 24 1 0 0 0 0 21 28 2 3 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 27 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003512
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	46866319
ChEBI
CAS Number

Drug Properties

Molecular Weight	389.18
ALogP	-0.4296
MLogP	2.89
XLogP	2.67
HDA	7
HBD	2
Rotatable Bonds	7
TPSA	78.96
RO5 Violation	0