NPASS drugs

Drug Information

Drug ID:	NPD2748
Drug Name:
Molecular Formula:	C18H14F3N3O
Canonical SMILES:	OC(=NCc1ccc(cc1)C(F)(F)F)Nc1cccc2c1ccnc2
Standard InCHI:	InChI=1S/C18H14F3N3O/c19-18(20,21)14-6-4-12(5-7-14)10-23-17(25)24-16-3-1-2-13-11-22-9-8-15(13)16/h1-9,11H,10H2,(H2,23,24,25)
Standard InCHIKey:	SJGVXVZUSQLLJB-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2748

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	581
0.1-0.2	6737
0.2-0.3	14307
0.3-0.4	5365
0.4-0.5	1708
0.5-0.6	1388
0.6-0.7	642
0.7-0.8	158
0.8-0.85	4
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	0.8288	NPC282398
Intermediate Similarity	0.8075	NPC215584
Intermediate Similarity	0.8075	NPC44773
Intermediate Similarity	0.8026	NPC169433
Intermediate Similarity	0.7987	NPC471322
Intermediate Similarity	0.7901	NPC56765
Intermediate Similarity	0.7843	NPC314102
Intermediate Similarity	0.7843	NPC251722
Intermediate Similarity	0.7748	NPC101165
Intermediate Similarity	0.773	NPC286427
Intermediate Similarity	0.7708	NPC143603
Intermediate Similarity	0.7707	NPC190296
Intermediate Similarity	0.7687	NPC46358
Intermediate Similarity	0.7683	NPC41257
Intermediate Similarity	0.7683	NPC206819
Intermediate Similarity	0.7683	NPC318065
Intermediate Similarity	0.7679	NPC194411
Intermediate Similarity	0.7654	NPC325903
Intermediate Similarity	0.7651	NPC90723
Intermediate Similarity	0.761	NPC314372
Intermediate Similarity	0.761	NPC159856
Intermediate Similarity	0.7593	NPC470233
Intermediate Similarity	0.759	NPC225018
Intermediate Similarity	0.759	NPC470203
Intermediate Similarity	0.7586	NPC91958
Intermediate Similarity	0.7576	NPC92796
Intermediate Similarity	0.7576	NPC135141
Intermediate Similarity	0.7562	NPC63545
Intermediate Similarity	0.7562	NPC288838
Intermediate Similarity	0.7562	NPC143872
Intermediate Similarity	0.7561	NPC51054
Intermediate Similarity	0.7548	NPC96102
Intermediate Similarity	0.7544	NPC275305
Intermediate Similarity	0.7544	NPC37423
Intermediate Similarity	0.7531	NPC105818
Intermediate Similarity	0.7531	NPC24678
Intermediate Similarity	0.753	NPC122141
Intermediate Similarity	0.753	NPC470204
Intermediate Similarity	0.7516	NPC201380
Intermediate Similarity	0.7516	NPC471957
Intermediate Similarity	0.7516	NPC179787
Intermediate Similarity	0.7516	NPC469811
Intermediate Similarity	0.7514	NPC176199
Intermediate Similarity	0.7514	NPC215795
Intermediate Similarity	0.75	NPC105127
Intermediate Similarity	0.75	NPC84911
Intermediate Similarity	0.7469	NPC321911
Intermediate Similarity	0.7468	NPC469784
Intermediate Similarity	0.7468	NPC469761
Intermediate Similarity	0.7468	NPC469779
Intermediate Similarity	0.7468	NPC469780
Intermediate Similarity	0.7468	NPC469768
Intermediate Similarity	0.7468	NPC469767
Intermediate Similarity	0.7468	NPC469783
Intermediate Similarity	0.7467	NPC245244
Intermediate Similarity	0.7467	NPC146373
Intermediate Similarity	0.7467	NPC166424
Intermediate Similarity	0.7457	NPC68354
Intermediate Similarity	0.7456	NPC49217
Intermediate Similarity	0.7439	NPC469760
Intermediate Similarity	0.7439	NPC469765
Intermediate Similarity	0.7439	NPC259644
Intermediate Similarity	0.7439	NPC469763
Intermediate Similarity	0.7439	NPC73952
Intermediate Similarity	0.7439	NPC469786
Intermediate Similarity	0.7439	NPC25008
Intermediate Similarity	0.7436	NPC29886
Intermediate Similarity	0.7436	NPC261195
Intermediate Similarity	0.7423	NPC53947
Intermediate Similarity	0.7423	NPC33421
Intermediate Similarity	0.7421	NPC469766
Intermediate Similarity	0.7412	NPC63751
Intermediate Similarity	0.7405	NPC312092
Intermediate Similarity	0.7405	NPC110126
Intermediate Similarity	0.7405	NPC73767
Intermediate Similarity	0.7403	NPC256893
Intermediate Similarity	0.7403	NPC82295
Intermediate Similarity	0.74	NPC27740
Intermediate Similarity	0.7394	NPC212376
Intermediate Similarity	0.7394	NPC70922
Intermediate Similarity	0.7394	NPC75540
Intermediate Similarity	0.7394	NPC80597
Intermediate Similarity	0.7394	NPC211572
Intermediate Similarity	0.7378	NPC216713
Intermediate Similarity	0.7358	NPC279081
Intermediate Similarity	0.7349	NPC469785
Intermediate Similarity	0.7337	NPC317105
Intermediate Similarity	0.7333	NPC95783
Intermediate Similarity	0.732	NPC89490
Intermediate Similarity	0.7305	NPC216643
Intermediate Similarity	0.7305	NPC469762
Intermediate Similarity	0.7305	NPC236711
Intermediate Similarity	0.7301	NPC470111
Intermediate Similarity	0.7284	NPC86288
Intermediate Similarity	0.7273	NPC329896
Intermediate Similarity	0.7273	NPC475105
Intermediate Similarity	0.7273	NPC475090
Intermediate Similarity	0.725	NPC230002
Intermediate Similarity	0.723	NPC54102
Intermediate Similarity	0.723	NPC162689
Intermediate Similarity	0.7225	NPC201634
Intermediate Similarity	0.7219	NPC290094
Intermediate Similarity	0.7219	NPC279918
Intermediate Similarity	0.7212	NPC40070
Intermediate Similarity	0.7209	NPC201700
Intermediate Similarity	0.7202	NPC129721
Intermediate Similarity	0.7178	NPC204141
Intermediate Similarity	0.7176	NPC282231
Intermediate Similarity	0.7171	NPC476322
Intermediate Similarity	0.717	NPC125746
Intermediate Similarity	0.717	NPC150259
Intermediate Similarity	0.7162	NPC240136
Intermediate Similarity	0.7162	NPC297486
Intermediate Similarity	0.7162	NPC471402
Intermediate Similarity	0.7161	NPC476131
Intermediate Similarity	0.7159	NPC151939
Intermediate Similarity	0.7159	NPC59269
Intermediate Similarity	0.7152	NPC198988
Intermediate Similarity	0.7151	NPC474561
Intermediate Similarity	0.7151	NPC108011
Intermediate Similarity	0.7151	NPC49954
Intermediate Similarity	0.7143	NPC471313
Intermediate Similarity	0.7143	NPC471311
Intermediate Similarity	0.7143	NPC476464
Intermediate Similarity	0.7135	NPC478184
Intermediate Similarity	0.7135	NPC311276
Intermediate Similarity	0.7126	NPC138842
Intermediate Similarity	0.7126	NPC200214
Intermediate Similarity	0.7118	NPC131718
Intermediate Similarity	0.7115	NPC69914
Intermediate Similarity	0.7107	NPC325252
Intermediate Similarity	0.7101	NPC469897
Intermediate Similarity	0.7086	NPC313791
Intermediate Similarity	0.7086	NPC48564
Intermediate Similarity	0.7086	NPC265605
Intermediate Similarity	0.7086	NPC182570
Intermediate Similarity	0.7081	NPC88097
Intermediate Similarity	0.7079	NPC300688
Intermediate Similarity	0.7078	NPC250361
Intermediate Similarity	0.7078	NPC169625
Intermediate Similarity	0.7078	NPC202957
Intermediate Similarity	0.7076	NPC478185
Intermediate Similarity	0.707	NPC324611
Intermediate Similarity	0.7059	NPC230869
Intermediate Similarity	0.7059	NPC293487
Intermediate Similarity	0.7059	NPC122718
Intermediate Similarity	0.7056	NPC467063
Intermediate Similarity	0.7052	NPC160105
Intermediate Similarity	0.7052	NPC54988
Intermediate Similarity	0.7045	NPC317054
Intermediate Similarity	0.7045	NPC297034
Intermediate Similarity	0.7039	NPC307191
Intermediate Similarity	0.7037	NPC59084
Intermediate Similarity	0.7037	NPC2949
Intermediate Similarity	0.7035	NPC40779
Intermediate Similarity	0.7035	NPC478182
Intermediate Similarity	0.7034	NPC27802
Intermediate Similarity	0.7025	NPC473930
Intermediate Similarity	0.7006	NPC280852
Intermediate Similarity	0.7006	NPC22079
Intermediate Similarity	0.7	NPC167635
Intermediate Similarity	0.7	NPC193740
Remote Similarity	0.6994	NPC274229
Remote Similarity	0.6994	NPC280864
Remote Similarity	0.6994	NPC63157
Remote Similarity	0.6994	NPC17751
Remote Similarity	0.6994	NPC476454
Remote Similarity	0.6994	NPC473868
Remote Similarity	0.6988	NPC477134
Remote Similarity	0.6987	NPC473762
Remote Similarity	0.6983	NPC16659
Remote Similarity	0.6982	NPC476219
Remote Similarity	0.698	NPC148140
Remote Similarity	0.6975	NPC315348
Remote Similarity	0.6975	NPC104483
Remote Similarity	0.6975	NPC316811
Remote Similarity	0.6975	NPC32002
Remote Similarity	0.697	NPC285731
Remote Similarity	0.697	NPC470440
Remote Similarity	0.6966	NPC237188
Remote Similarity	0.6964	NPC470823
Remote Similarity	0.6962	NPC475450
Remote Similarity	0.6959	NPC6436
Remote Similarity	0.6954	NPC478183
Remote Similarity	0.6943	NPC473587
Remote Similarity	0.6936	NPC102423
Remote Similarity	0.6936	NPC194640
Remote Similarity	0.6933	NPC81561
Remote Similarity	0.6933	NPC115611
Remote Similarity	0.6932	NPC470498
Remote Similarity	0.6928	NPC329825
Remote Similarity	0.6927	NPC213468
Remote Similarity	0.6927	NPC265710
Remote Similarity	0.6923	NPC15102
Remote Similarity	0.6923	NPC141926
Remote Similarity	0.6906	NPC48938
Remote Similarity	0.6906	NPC19679
Remote Similarity	0.6899	NPC475428
Remote Similarity	0.6893	NPC314603
Remote Similarity	0.6886	NPC21605

Drug Structure

NPD2748 OpenBabel08211702552D 27 29 0 0 0 0 0 0 0 0999 V2000 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 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 -2.5981 0.5000 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 -1.7321 2.0000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 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 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 1.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 13 1 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 12 2 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 14 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 9 22 2 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 24 1 0 0 0 0 17 23 2 3 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000025
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	8068410
ChEBI
CAS Number

Drug Properties

Molecular Weight	345.11
ALogP	0.811
MLogP	2.67
XLogP	5.387
HDA	4
HBD	2
Rotatable Bonds	9
TPSA	57.51
RO5 Violation	1