NPASS drugs

Drug Information

Drug ID:	NPD2407
Drug Name:
Molecular Formula:	C17H17FN2O3
Canonical SMILES:	Fc1ccc(cc1)Oc1cccc(c1)/C=C/C(N(C(=N)O)O)C
Standard InCHI:	InChI=1S/C17H17FN2O3/c1-12(20(22)17(19)21)5-6-13-3-2-4-16(11-13)23-15-9-7-14(18)8-10-15/h2-12,22H,1H3,(H2,19,21)/b6-5+
Standard InCHIKey:	UAIYNMRLUHHRMF-AATRIKPKSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2407

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	126
0.1-0.2	1242
0.2-0.3	6999
0.3-0.4	6662
0.4-0.5	4955
0.5-0.6	9019
0.6-0.7	1842
0.7-0.8	45
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	0.7721	NPC471306
Intermediate Similarity	0.7721	NPC471321
Intermediate Similarity	0.75	NPC256369
Intermediate Similarity	0.7481	NPC323948
Intermediate Similarity	0.7444	NPC263835
Intermediate Similarity	0.7413	NPC231163
Intermediate Similarity	0.7413	NPC318591
Intermediate Similarity	0.7407	NPC471315
Intermediate Similarity	0.7407	NPC471314
Intermediate Similarity	0.7394	NPC237227
Intermediate Similarity	0.7353	NPC328267
Intermediate Similarity	0.7328	NPC303370
Intermediate Similarity	0.7313	NPC41801
Intermediate Similarity	0.7185	NPC17388
Intermediate Similarity	0.7185	NPC160120
Intermediate Similarity	0.7185	NPC289330
Intermediate Similarity	0.7185	NPC53596
Intermediate Similarity	0.7185	NPC471308
Intermediate Similarity	0.7183	NPC471953
Intermediate Similarity	0.7176	NPC26524
Intermediate Similarity	0.7154	NPC166837
Intermediate Similarity	0.7154	NPC21890
Intermediate Similarity	0.7143	NPC186898
Intermediate Similarity	0.7143	NPC12987
Intermediate Similarity	0.7143	NPC474603
Intermediate Similarity	0.7122	NPC320242
Intermediate Similarity	0.7122	NPC141739
Intermediate Similarity	0.7122	NPC136112
Intermediate Similarity	0.7111	NPC43275
Intermediate Similarity	0.7099	NPC474920
Intermediate Similarity	0.7071	NPC301713
Intermediate Similarity	0.7063	NPC307123
Intermediate Similarity	0.7063	NPC97870
Intermediate Similarity	0.7063	NPC192596
Intermediate Similarity	0.7063	NPC247018
Intermediate Similarity	0.7059	NPC321133
Intermediate Similarity	0.7059	NPC13397
Intermediate Similarity	0.7054	NPC75440
Intermediate Similarity	0.7054	NPC146530
Intermediate Similarity	0.7054	NPC309982
Intermediate Similarity	0.7023	NPC255068
Intermediate Similarity	0.7021	NPC251571
Intermediate Similarity	0.7015	NPC258992
Intermediate Similarity	0.7007	NPC318357
Intermediate Similarity	0.7007	NPC83279
Remote Similarity	0.6984	NPC51633
Remote Similarity	0.6977	NPC35543
Remote Similarity	0.6972	NPC155838
Remote Similarity	0.697	NPC165646
Remote Similarity	0.6963	NPC86947
Remote Similarity	0.6959	NPC83289
Remote Similarity	0.6959	NPC212850
Remote Similarity	0.6959	NPC189724
Remote Similarity	0.6953	NPC470393
Remote Similarity	0.6944	NPC274732
Remote Similarity	0.6944	NPC118419
Remote Similarity	0.694	NPC473718
Remote Similarity	0.6939	NPC193528
Remote Similarity	0.6923	NPC201959
Remote Similarity	0.6923	NPC245115
Remote Similarity	0.6923	NPC195749
Remote Similarity	0.6923	NPC97811
Remote Similarity	0.6923	NPC470706
Remote Similarity	0.6923	NPC35961
Remote Similarity	0.6923	NPC52029
Remote Similarity	0.6901	NPC172403
Remote Similarity	0.6899	NPC113457
Remote Similarity	0.6894	NPC55300
Remote Similarity	0.688	NPC470161
Remote Similarity	0.6875	NPC114102
Remote Similarity	0.6875	NPC108875
Remote Similarity	0.6875	NPC38079
Remote Similarity	0.687	NPC82016
Remote Similarity	0.6866	NPC180508
Remote Similarity	0.6866	NPC228287
Remote Similarity	0.6857	NPC255253
Remote Similarity	0.6857	NPC211218
Remote Similarity	0.6846	NPC258171
Remote Similarity	0.6846	NPC477837
Remote Similarity	0.6846	NPC477838
Remote Similarity	0.6835	NPC211992
Remote Similarity	0.6831	NPC218323
Remote Similarity	0.6828	NPC214869
Remote Similarity	0.6825	NPC471576
Remote Similarity	0.6822	NPC42383
Remote Similarity	0.6818	NPC2682
Remote Similarity	0.6818	NPC475852
Remote Similarity	0.6818	NPC94045
Remote Similarity	0.6815	NPC53906
Remote Similarity	0.6815	NPC301321
Remote Similarity	0.6809	NPC95733
Remote Similarity	0.6809	NPC62101
Remote Similarity	0.6803	NPC11147
Remote Similarity	0.6786	NPC71090
Remote Similarity	0.6786	NPC188997
Remote Similarity	0.6786	NPC298486
Remote Similarity	0.6776	NPC247298
Remote Similarity	0.6769	NPC326801
Remote Similarity	0.6767	NPC90520
Remote Similarity	0.6767	NPC296920
Remote Similarity	0.6767	NPC266932
Remote Similarity	0.6765	NPC69539
Remote Similarity	0.6761	NPC152186
Remote Similarity	0.6761	NPC29477
Remote Similarity	0.6761	NPC170583
Remote Similarity	0.6761	NPC207541
Remote Similarity	0.6761	NPC246133
Remote Similarity	0.6761	NPC182147
Remote Similarity	0.6761	NPC71105
Remote Similarity	0.675	NPC22014
Remote Similarity	0.6746	NPC313918
Remote Similarity	0.6744	NPC241224
Remote Similarity	0.6742	NPC474272
Remote Similarity	0.6741	NPC276737
Remote Similarity	0.6741	NPC22610
Remote Similarity	0.6739	NPC51341
Remote Similarity	0.6739	NPC85895
Remote Similarity	0.6739	NPC163036
Remote Similarity	0.6739	NPC137294
Remote Similarity	0.6739	NPC234956
Remote Similarity	0.6739	NPC471449
Remote Similarity	0.6738	NPC261992
Remote Similarity	0.6738	NPC217277
Remote Similarity	0.6731	NPC47672
Remote Similarity	0.6719	NPC300166
Remote Similarity	0.6718	NPC233320
Remote Similarity	0.6718	NPC186469
Remote Similarity	0.6716	NPC280606
Remote Similarity	0.6715	NPC33270
Remote Similarity	0.6715	NPC127894
Remote Similarity	0.6715	NPC219070
Remote Similarity	0.6715	NPC69261
Remote Similarity	0.6715	NPC120075
Remote Similarity	0.6715	NPC15860
Remote Similarity	0.6715	NPC187993
Remote Similarity	0.6715	NPC474933
Remote Similarity	0.6715	NPC470759
Remote Similarity	0.6715	NPC238176
Remote Similarity	0.6715	NPC280001
Remote Similarity	0.6714	NPC127389
Remote Similarity	0.6714	NPC290451
Remote Similarity	0.6713	NPC251466
Remote Similarity	0.6713	NPC156944
Remote Similarity	0.6712	NPC470392
Remote Similarity	0.6711	NPC471316
Remote Similarity	0.6711	NPC78530
Remote Similarity	0.6709	NPC292003
Remote Similarity	0.6709	NPC156311
Remote Similarity	0.6692	NPC473393
Remote Similarity	0.6692	NPC288760
Remote Similarity	0.6691	NPC808
Remote Similarity	0.6691	NPC51345
Remote Similarity	0.669	NPC61685
Remote Similarity	0.669	NPC94276
Remote Similarity	0.669	NPC300955
Remote Similarity	0.669	NPC293701
Remote Similarity	0.669	NPC74478
Remote Similarity	0.669	NPC48990
Remote Similarity	0.669	NPC140521
Remote Similarity	0.669	NPC114901
Remote Similarity	0.669	NPC109822
Remote Similarity	0.669	NPC270030
Remote Similarity	0.6688	NPC245974
Remote Similarity	0.6667	NPC207824
Remote Similarity	0.6667	NPC190514
Remote Similarity	0.6667	NPC258222
Remote Similarity	0.6667	NPC267237
Remote Similarity	0.6667	NPC141003
Remote Similarity	0.6667	NPC470626
Remote Similarity	0.6667	NPC165106
Remote Similarity	0.6667	NPC291449
Remote Similarity	0.6667	NPC35344
Remote Similarity	0.6667	NPC191302
Remote Similarity	0.6667	NPC247251
Remote Similarity	0.6667	NPC474214
Remote Similarity	0.6667	NPC157740
Remote Similarity	0.6667	NPC474040
Remote Similarity	0.6667	NPC41331
Remote Similarity	0.6667	NPC99798
Remote Similarity	0.6667	NPC283616
Remote Similarity	0.6667	NPC60538
Remote Similarity	0.6667	NPC153990
Remote Similarity	0.6645	NPC277857
Remote Similarity	0.6645	NPC115144
Remote Similarity	0.6644	NPC255550
Remote Similarity	0.6644	NPC308885
Remote Similarity	0.6644	NPC174754
Remote Similarity	0.6643	NPC194519
Remote Similarity	0.6643	NPC183262
Remote Similarity	0.6643	NPC212559
Remote Similarity	0.6643	NPC218753
Remote Similarity	0.6643	NPC249836
Remote Similarity	0.6643	NPC472596
Remote Similarity	0.6642	NPC141090
Remote Similarity	0.6642	NPC154256
Remote Similarity	0.6642	NPC290470
Remote Similarity	0.6642	NPC114064
Remote Similarity	0.6642	NPC150624
Remote Similarity	0.6641	NPC107101
Remote Similarity	0.664	NPC471581

Drug Structure

NPD2407 OpenBabel08211702172D 26 27 0 0 1 0 0 0 0 0999 V2000 3.4641 3.0000 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 1.7321 -1.0000 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 2.5981 1.5000 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 -2.5981 -1.5000 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 -1.7321 -1.0000 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 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 3 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 -3.4641 -1.0000 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 0.0000 -0.0000 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 -4.3301 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 13 1 0 0 0 0 4 16 2 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 20 1 0 0 0 0 14 18 1 0 0 0 0 15 23 1 0 0 0 0 16 23 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000366
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5353454
ChEBI
CAS Number

Drug Properties

Molecular Weight	316.12
ALogP	0.2595
MLogP	2.67
XLogP	4.926
HDA	2
HBD	3
Rotatable Bonds	10
TPSA	76.78
RO5 Violation	0