NPASS drugs

Drug Information

Drug ID:	NPD2333
Drug Name:	SKF-104351
Molecular Formula:	C17H14FN3
Canonical SMILES:	Fc1ccc(cc1)c1nc2n(c1c1ccncc1)CCC2
Standard InCHI:	InChI=1S/C17H14FN3/c18-14-5-3-12(4-6-14)16-17(13-7-9-19-10-8-13)21-11-1-2-15(21)20-16/h3-10H,1-2,11H2
Standard InCHIKey:	GJFVAEMLAFFGDZ-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2333

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	1023
0.1-0.2	11163
0.2-0.3	12995
0.3-0.4	2575
0.4-0.5	1387
0.5-0.6	1156
0.6-0.7	488
0.7-0.8	99
0.8-0.85	3
0.85-0.9	1
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
High Similarity	0.8896	NPC317054
Intermediate Similarity	0.8072	NPC470203
Intermediate Similarity	0.8033	NPC469308
Intermediate Similarity	0.8012	NPC470204
Intermediate Similarity	0.784	NPC63545
Intermediate Similarity	0.7798	NPC122141
Intermediate Similarity	0.7791	NPC179787
Intermediate Similarity	0.7791	NPC470111
Intermediate Similarity	0.7791	NPC469811
Intermediate Similarity	0.7791	NPC114209
Intermediate Similarity	0.7791	NPC201380
Intermediate Similarity	0.7771	NPC476297
Intermediate Similarity	0.7771	NPC476219
Intermediate Similarity	0.7751	NPC478185
Intermediate Similarity	0.7751	NPC225018
Intermediate Similarity	0.7744	NPC321911
Intermediate Similarity	0.7711	NPC325903
Intermediate Similarity	0.7706	NPC317105
Intermediate Similarity	0.7697	NPC40070
Intermediate Similarity	0.7651	NPC470233
Intermediate Similarity	0.7633	NPC293487
Intermediate Similarity	0.7633	NPC477591
Intermediate Similarity	0.7617	NPC471603
Intermediate Similarity	0.7602	NPC478182
Intermediate Similarity	0.7515	NPC288838
Intermediate Similarity	0.7514	NPC478183
Intermediate Similarity	0.75	NPC116555
Intermediate Similarity	0.75	NPC478184
Intermediate Similarity	0.7486	NPC307191
Intermediate Similarity	0.7471	NPC236711
Intermediate Similarity	0.7458	NPC280852
Intermediate Similarity	0.7453	NPC314102
Intermediate Similarity	0.7453	NPC251722
Intermediate Similarity	0.7453	NPC150259
Intermediate Similarity	0.7427	NPC300238
Intermediate Similarity	0.7414	NPC56233
Intermediate Similarity	0.7403	NPC108011
Intermediate Similarity	0.7403	NPC46358
Intermediate Similarity	0.7381	NPC53947
Intermediate Similarity	0.7337	NPC472289
Intermediate Similarity	0.7333	NPC16659
Intermediate Similarity	0.733	NPC32534
Intermediate Similarity	0.733	NPC91895
Intermediate Similarity	0.7305	NPC143872
Intermediate Similarity	0.7286	NPC267811
Intermediate Similarity	0.7278	NPC265710
Intermediate Similarity	0.7257	NPC274229
Intermediate Similarity	0.7246	NPC204141
Intermediate Similarity	0.7232	NPC97343
Intermediate Similarity	0.7229	NPC20144
Intermediate Similarity	0.7222	NPC473380
Intermediate Similarity	0.7222	NPC240088
Intermediate Similarity	0.7212	NPC115611
Intermediate Similarity	0.7191	NPC82331
Intermediate Similarity	0.719	NPC91958
Intermediate Similarity	0.7178	NPC216159
Intermediate Similarity	0.7178	NPC96102
Intermediate Similarity	0.7168	NPC216643
Intermediate Similarity	0.7161	NPC265605
Intermediate Similarity	0.7161	NPC182570
Intermediate Similarity	0.7161	NPC48564
Intermediate Similarity	0.7152	NPC110126
Intermediate Similarity	0.7152	NPC73767
Intermediate Similarity	0.7143	NPC86288
Intermediate Similarity	0.7143	NPC253687
Intermediate Similarity	0.7134	NPC476322
Intermediate Similarity	0.7134	NPC84911
Intermediate Similarity	0.7134	NPC105127
Intermediate Similarity	0.7126	NPC92796
Intermediate Similarity	0.7126	NPC135141
Intermediate Similarity	0.7124	NPC240136
Intermediate Similarity	0.7124	NPC471402
Intermediate Similarity	0.7124	NPC297486
Intermediate Similarity	0.7119	NPC49217
Intermediate Similarity	0.7118	NPC282531
Intermediate Similarity	0.7117	NPC198988
Intermediate Similarity	0.7111	NPC471579
Intermediate Similarity	0.7108	NPC469780
Intermediate Similarity	0.7108	NPC469761
Intermediate Similarity	0.7108	NPC469783
Intermediate Similarity	0.7108	NPC469779
Intermediate Similarity	0.7108	NPC469784
Intermediate Similarity	0.7108	NPC469768
Intermediate Similarity	0.7108	NPC469767
Intermediate Similarity	0.7091	NPC169433
Intermediate Similarity	0.7088	NPC12649
Intermediate Similarity	0.7081	NPC69914
Intermediate Similarity	0.7073	NPC29886
Intermediate Similarity	0.7073	NPC261195
Intermediate Similarity	0.7072	NPC474958
Intermediate Similarity	0.7066	NPC469766
Intermediate Similarity	0.7062	NPC2165
Intermediate Similarity	0.7062	NPC195507
Intermediate Similarity	0.705	NPC282247
Intermediate Similarity	0.7049	NPC24864
Intermediate Similarity	0.7048	NPC104483
Intermediate Similarity	0.7037	NPC82295
Intermediate Similarity	0.7037	NPC101165
Intermediate Similarity	0.7021	NPC231536
Intermediate Similarity	0.7019	NPC476131
Intermediate Similarity	0.7006	NPC284635
Intermediate Similarity	0.7006	NPC279081
Intermediate Similarity	0.7	NPC478186
Remote Similarity	0.6989	NPC215584
Remote Similarity	0.6989	NPC44773
Remote Similarity	0.6975	NPC282398
Remote Similarity	0.6971	NPC129721
Remote Similarity	0.697	NPC325252
Remote Similarity	0.6968	NPC143603
Remote Similarity	0.6946	NPC88097
Remote Similarity	0.6946	NPC32002
Remote Similarity	0.6946	NPC316811
Remote Similarity	0.6946	NPC315348
Remote Similarity	0.6933	NPC256893
Remote Similarity	0.6932	NPC56765
Remote Similarity	0.6928	NPC125746
Remote Similarity	0.6923	NPC190296
Remote Similarity	0.6918	NPC27740
Remote Similarity	0.6905	NPC230002
Remote Similarity	0.6897	NPC138842
Remote Similarity	0.6893	NPC229173
Remote Similarity	0.6882	NPC471609
Remote Similarity	0.6872	NPC470323
Remote Similarity	0.6859	NPC54102
Remote Similarity	0.6859	NPC162689
Remote Similarity	0.6857	NPC120070
Remote Similarity	0.6842	NPC285731
Remote Similarity	0.6842	NPC314372
Remote Similarity	0.6842	NPC159856
Remote Similarity	0.684	NPC935
Remote Similarity	0.684	NPC267078
Remote Similarity	0.6839	NPC469975
Remote Similarity	0.6839	NPC148140
Remote Similarity	0.6836	NPC474880
Remote Similarity	0.6836	NPC475990
Remote Similarity	0.6836	NPC221786
Remote Similarity	0.6831	NPC297034
Remote Similarity	0.6828	NPC191415
Remote Similarity	0.6827	NPC130570
Remote Similarity	0.6823	NPC326422
Remote Similarity	0.6818	NPC51054
Remote Similarity	0.6816	NPC90723
Remote Similarity	0.6808	NPC474357
Remote Similarity	0.6805	NPC2949
Remote Similarity	0.6805	NPC59084
Remote Similarity	0.6795	NPC81561
Remote Similarity	0.6792	NPC329825
Remote Similarity	0.6791	NPC48938
Remote Similarity	0.6791	NPC102755
Remote Similarity	0.6782	NPC105818
Remote Similarity	0.6782	NPC24678
Remote Similarity	0.6782	NPC54981
Remote Similarity	0.6778	NPC280864
Remote Similarity	0.6778	NPC17751
Remote Similarity	0.6776	NPC477611
Remote Similarity	0.6774	NPC314919
Remote Similarity	0.677	NPC245244
Remote Similarity	0.677	NPC146373
Remote Similarity	0.677	NPC166424
Remote Similarity	0.6765	NPC473868
Remote Similarity	0.6765	NPC63157
Remote Similarity	0.6763	NPC471957
Remote Similarity	0.6755	NPC284678
Remote Similarity	0.675	NPC290094
Remote Similarity	0.6745	NPC69843
Remote Similarity	0.6744	NPC470440
Remote Similarity	0.6743	NPC39092
Remote Similarity	0.6742	NPC318065
Remote Similarity	0.6742	NPC206819
Remote Similarity	0.6736	NPC474180
Remote Similarity	0.6736	NPC188821
Remote Similarity	0.6731	NPC476566
Remote Similarity	0.6727	NPC471322
Remote Similarity	0.6722	NPC247987
Remote Similarity	0.672	NPC476341
Remote Similarity	0.6708	NPC122718
Remote Similarity	0.6705	NPC25008
Remote Similarity	0.6705	NPC469760
Remote Similarity	0.6705	NPC73952
Remote Similarity	0.6705	NPC200214
Remote Similarity	0.6705	NPC469765
Remote Similarity	0.6705	NPC469786
Remote Similarity	0.6705	NPC469763
Remote Similarity	0.6705	NPC259644
Remote Similarity	0.6685	NPC286427
Remote Similarity	0.6684	NPC62749
Remote Similarity	0.6667	NPC27802
Remote Similarity	0.6667	NPC22079
Remote Similarity	0.6667	NPC474897
Remote Similarity	0.6667	NPC218268
Remote Similarity	0.6667	NPC164664
Remote Similarity	0.6667	NPC212376
Remote Similarity	0.6667	NPC34844
Remote Similarity	0.6667	NPC75540
Remote Similarity	0.6667	NPC70922
Remote Similarity	0.6667	NPC211572
Remote Similarity	0.6667	NPC476454
Remote Similarity	0.6667	NPC59269
Remote Similarity	0.6667	NPC84268
Remote Similarity	0.6667	NPC80597

Drug Structure

NPD2333 OpenBabel08211702172D 21 24 0 0 0 0 0 0 0 0999 V2000 -1.4660 -0.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9772 -1.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2689 -0.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4323 -1.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1055 -0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2689 -2.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7426 1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 1.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9434 2.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 2.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9772 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4323 -0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4604 0.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1055 -1.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4663 -0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9774 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9421 -2.2822 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8621 2.7264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9774 -1.6921 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 2 1 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 3 5 1 0 0 0 0 3 12 2 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 5 14 2 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 19 2 0 0 0 0 10 19 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011195
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	279.12
ALogP	-0.0715
MLogP	2.89
XLogP	4.006
HDA	3
HBD	0
Rotatable Bonds	3
TPSA	30.71
RO5 Violation	0