NPASS drugs

Drug Information

Drug ID:	NPD1873
Drug Name:
Molecular Formula:	C16H12FN3S
Canonical SMILES:	Fc1ccc(cc1)c1nc2n(c1c1ccncc1)CCS2
Standard InCHI:	InChI=1S/C16H12FN3S/c17-13-3-1-11(2-4-13)14-15(12-5-7-18-8-6-12)20-9-10-21-16(20)19-14/h1-8H,9-10H2
Standard InCHIKey:	YOELZIQOLWZLQC-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1873

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	1061
0.1-0.2	11344
0.2-0.3	13037
0.3-0.4	2460
0.4-0.5	1442
0.5-0.6	1106
0.6-0.7	392
0.7-0.8	46
0.8-0.85	2
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	0.8266	NPC317054
Intermediate Similarity	0.8075	NPC469308
Intermediate Similarity	0.7701	NPC470203
Intermediate Similarity	0.7644	NPC470204
Intermediate Similarity	0.7584	NPC91895
Intermediate Similarity	0.7471	NPC63545
Intermediate Similarity	0.7443	NPC122141
Intermediate Similarity	0.7427	NPC179787
Intermediate Similarity	0.7427	NPC201380
Intermediate Similarity	0.7427	NPC470111
Intermediate Similarity	0.7427	NPC469811
Intermediate Similarity	0.7414	NPC476219
Intermediate Similarity	0.7414	NPC476297
Intermediate Similarity	0.7401	NPC225018
Intermediate Similarity	0.7401	NPC478185
Intermediate Similarity	0.7384	NPC321911
Intermediate Similarity	0.736	NPC317105
Intermediate Similarity	0.7356	NPC325903
Intermediate Similarity	0.7341	NPC40070
Intermediate Similarity	0.7299	NPC470233
Intermediate Similarity	0.7288	NPC477591
Intermediate Similarity	0.7288	NPC293487
Intermediate Similarity	0.7263	NPC478182
Intermediate Similarity	0.7225	NPC114209
Intermediate Similarity	0.72	NPC116555
Intermediate Similarity	0.7189	NPC39092
Intermediate Similarity	0.7182	NPC478183
Intermediate Similarity	0.7168	NPC288838
Intermediate Similarity	0.7167	NPC478184
Intermediate Similarity	0.7166	NPC307191
Intermediate Similarity	0.7143	NPC471603
Intermediate Similarity	0.7135	NPC280852
Intermediate Similarity	0.7135	NPC236711
Intermediate Similarity	0.7102	NPC470823
Intermediate Similarity	0.7102	NPC216713
Intermediate Similarity	0.7101	NPC314102
Intermediate Similarity	0.7101	NPC251722
Intermediate Similarity	0.7101	NPC150259
Intermediate Similarity	0.7095	NPC300238
Intermediate Similarity	0.709	NPC108011
Intermediate Similarity	0.7088	NPC56233
Intermediate Similarity	0.7045	NPC53947
Intermediate Similarity	0.7037	NPC46358
Intermediate Similarity	0.7031	NPC472289
Intermediate Similarity	0.7021	NPC16659
Intermediate Similarity	0.7021	NPC164228
Intermediate Similarity	0.7011	NPC32534
Intermediate Similarity	0.7011	NPC285731
Remote Similarity	0.6971	NPC143872
Remote Similarity	0.6968	NPC265710
Remote Similarity	0.6947	NPC471609
Remote Similarity	0.694	NPC274229
Remote Similarity	0.6932	NPC471957
Remote Similarity	0.6919	NPC97343
Remote Similarity	0.6915	NPC240088
Remote Similarity	0.6915	NPC473380
Remote Similarity	0.6914	NPC204141
Remote Similarity	0.6897	NPC20144
Remote Similarity	0.6882	NPC82331
Remote Similarity	0.6879	NPC115611
Remote Similarity	0.6872	NPC200214
Remote Similarity	0.6851	NPC216643
Remote Similarity	0.6842	NPC267811
Remote Similarity	0.6842	NPC96102
Remote Similarity	0.6832	NPC91958
Remote Similarity	0.6831	NPC253687
Remote Similarity	0.6821	NPC110126
Remote Similarity	0.6821	NPC73767
Remote Similarity	0.6818	NPC86288
Remote Similarity	0.6813	NPC92796
Remote Similarity	0.6813	NPC135141
Remote Similarity	0.6811	NPC49217
Remote Similarity	0.681	NPC48564
Remote Similarity	0.681	NPC182570
Remote Similarity	0.681	NPC265605
Remote Similarity	0.6809	NPC471579
Remote Similarity	0.6802	NPC105127
Remote Similarity	0.6802	NPC84911
Remote Similarity	0.6798	NPC282531
Remote Similarity	0.6789	NPC12649
Remote Similarity	0.6788	NPC476322
Remote Similarity	0.6784	NPC198988
Remote Similarity	0.6782	NPC469784
Remote Similarity	0.6782	NPC469767
Remote Similarity	0.6782	NPC469768
Remote Similarity	0.6782	NPC469761
Remote Similarity	0.6782	NPC469779
Remote Similarity	0.6782	NPC469783
Remote Similarity	0.6782	NPC469780
Remote Similarity	0.6779	NPC282247
Remote Similarity	0.6772	NPC474958
Remote Similarity	0.677	NPC471402
Remote Similarity	0.677	NPC240136
Remote Similarity	0.677	NPC297486
Remote Similarity	0.6763	NPC169433
Remote Similarity	0.6757	NPC2165
Remote Similarity	0.6757	NPC195507
Remote Similarity	0.6754	NPC24864
Remote Similarity	0.6746	NPC69914
Remote Similarity	0.6744	NPC261195
Remote Similarity	0.6744	NPC29886
Remote Similarity	0.6743	NPC469766
Remote Similarity	0.6743	NPC88121
Remote Similarity	0.6735	NPC231536
Remote Similarity	0.6724	NPC104483
Remote Similarity	0.6706	NPC82295
Remote Similarity	0.6686	NPC284635
Remote Similarity	0.6686	NPC279081
Remote Similarity	0.6686	NPC476131
Remote Similarity	0.6685	NPC215584
Remote Similarity	0.6685	NPC44773
Remote Similarity	0.6685	NPC478186
Remote Similarity	0.6667	NPC129721
Remote Similarity	0.6647	NPC282398
Remote Similarity	0.6647	NPC216159
Remote Similarity	0.6647	NPC325252
Remote Similarity	0.663	NPC56765
Remote Similarity	0.6629	NPC88097
Remote Similarity	0.6629	NPC32002
Remote Similarity	0.6629	NPC315348
Remote Similarity	0.6629	NPC316811
Remote Similarity	0.6626	NPC143603
Remote Similarity	0.661	NPC190296
Remote Similarity	0.6609	NPC125746
Remote Similarity	0.6608	NPC101165
Remote Similarity	0.6608	NPC256893
Remote Similarity	0.6607	NPC476140
Remote Similarity	0.6595	NPC229173
Remote Similarity	0.6593	NPC138842
Remote Similarity	0.6591	NPC230002
Remote Similarity	0.6587	NPC27740
Remote Similarity	0.6575	NPC148592
Remote Similarity	0.6562	NPC248454
Remote Similarity	0.6555	NPC147810
Remote Similarity	0.655	NPC326422
Remote Similarity	0.6546	NPC191415
Remote Similarity	0.6545	NPC297034
Remote Similarity	0.6541	NPC474880
Remote Similarity	0.6541	NPC475990
Remote Similarity	0.6541	NPC221786
Remote Similarity	0.6536	NPC159856
Remote Similarity	0.6536	NPC314372
Remote Similarity	0.6528	NPC253987
Remote Similarity	0.6524	NPC54981
Remote Similarity	0.6524	NPC90723
Remote Similarity	0.6524	NPC162689
Remote Similarity	0.6524	NPC54102
Remote Similarity	0.6522	NPC51054
Remote Similarity	0.6513	NPC48938
Remote Similarity	0.6513	NPC102755
Remote Similarity	0.6509	NPC75999
Remote Similarity	0.6503	NPC148140
Remote Similarity	0.65	NPC69843
Remote Similarity	0.6497	NPC59084
Remote Similarity	0.6497	NPC2949
Remote Similarity	0.6495	NPC314919
Remote Similarity	0.6492	NPC477611
Remote Similarity	0.6489	NPC280864
Remote Similarity	0.6489	NPC17751
Remote Similarity	0.6484	NPC105818
Remote Similarity	0.6484	NPC24678
Remote Similarity	0.648	NPC284678
Remote Similarity	0.6471	NPC470323
Remote Similarity	0.6468	NPC19170
Remote Similarity	0.6468	NPC188821
Remote Similarity	0.6468	NPC474180
Remote Similarity	0.6467	NPC329825
Remote Similarity	0.6467	NPC120070
Remote Similarity	0.6463	NPC81561
Remote Similarity	0.6461	NPC473868
Remote Similarity	0.6461	NPC63157
Remote Similarity	0.6452	NPC318065
Remote Similarity	0.6452	NPC206819
Remote Similarity	0.645	NPC245244
Remote Similarity	0.645	NPC146373
Remote Similarity	0.645	NPC166424
Remote Similarity	0.6448	NPC469975
Remote Similarity	0.6447	NPC476341
Remote Similarity	0.6444	NPC470440
Remote Similarity	0.6441	NPC267078
Remote Similarity	0.6441	NPC935
Remote Similarity	0.6436	NPC247987
Remote Similarity	0.6429	NPC163055
Remote Similarity	0.6429	NPC290094
Remote Similarity	0.6422	NPC130570
Remote Similarity	0.6416	NPC471322
Remote Similarity	0.6414	NPC62749
Remote Similarity	0.6413	NPC259644
Remote Similarity	0.6413	NPC25008
Remote Similarity	0.6413	NPC469786
Remote Similarity	0.6413	NPC474357
Remote Similarity	0.6413	NPC469765
Remote Similarity	0.6413	NPC73952
Remote Similarity	0.6413	NPC469763
Remote Similarity	0.6413	NPC469760
Remote Similarity	0.6402	NPC476566
Remote Similarity	0.6398	NPC286427
Remote Similarity	0.6392	NPC59269
Remote Similarity	0.6391	NPC122718
Remote Similarity	0.6387	NPC164664

Drug Structure

NPD1873 OpenBabel08211701392D 21 24 0 0 0 0 0 0 0 0999 V2000 4.2323 -1.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3984 0.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0661 -0.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2323 0.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3632 -2.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2383 -3.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0891 -2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -4.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4873 -0.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3984 -0.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4379 -2.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0661 0.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4355 -0.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 -1.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 0.6138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8895 -3.8276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 -1.6866 0.0000 N 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 1 3 1 0 0 0 0 1 11 2 0 0 0 0 2 4 2 0 0 0 0 2 11 1 0 0 0 0 3 13 2 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 12 2 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000203; DNC001335
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5228
ChEBI
CAS Number

Drug Properties

Molecular Weight	297.07
ALogP	1.1067
MLogP	2.67
XLogP	3.903
HDA	3
HBD	0
Rotatable Bonds	3
TPSA	56.01
RO5 Violation	0