NPASS drugs

Drug Information

Drug ID:	NPD2337
Drug Name:
Molecular Formula:	C17H14N2O3
Canonical SMILES:	N#C/C(=Cc1ccc(c(c1)O)O)/C(=NCc1ccccc1)O
Standard InCHI:	InChI=1S/C17H14N2O3/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)/b14-8+
Standard InCHIKey:	TUCIOBMMDDOEMM-RIYZIHGNSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2337

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	148
0.1-0.2	1321
0.2-0.3	7384
0.3-0.4	5739
0.4-0.5	6576
0.5-0.6	7373
0.6-0.7	2129
0.7-0.8	199
0.8-0.85	17
0.85-0.9	4
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	0.8983	NPC283468
High Similarity	0.8908	NPC122009
High Similarity	0.8833	NPC268572
High Similarity	0.8689	NPC284078
Intermediate Similarity	0.8417	NPC142599
Intermediate Similarity	0.822	NPC96224
Intermediate Similarity	0.822	NPC24101
Intermediate Similarity	0.822	NPC153690
Intermediate Similarity	0.8217	NPC251571
Intermediate Similarity	0.816	NPC252817
Intermediate Similarity	0.8154	NPC155838
Intermediate Similarity	0.8092	NPC52029
Intermediate Similarity	0.8092	NPC195749
Intermediate Similarity	0.8092	NPC35961
Intermediate Similarity	0.8077	NPC477839
Intermediate Similarity	0.8077	NPC186898
Intermediate Similarity	0.8062	NPC318965
Intermediate Similarity	0.803	NPC308885
Intermediate Similarity	0.803	NPC114102
Intermediate Similarity	0.803	NPC255550
Intermediate Similarity	0.8015	NPC271808
Intermediate Similarity	0.797	NPC214869
Intermediate Similarity	0.797	NPC130595
Intermediate Similarity	0.797	NPC93882
Intermediate Similarity	0.7951	NPC146422
Intermediate Similarity	0.7931	NPC223393
Intermediate Similarity	0.791	NPC285078
Intermediate Similarity	0.791	NPC313737
Intermediate Similarity	0.791	NPC6854
Intermediate Similarity	0.7899	NPC231705
Intermediate Similarity	0.7868	NPC126637
Intermediate Similarity	0.7852	NPC218530
Intermediate Similarity	0.784	NPC82963
Intermediate Similarity	0.7833	NPC142297
Intermediate Similarity	0.7803	NPC153990
Intermediate Similarity	0.7797	NPC178902
Intermediate Similarity	0.7794	NPC6913
Intermediate Similarity	0.7778	NPC38458
Intermediate Similarity	0.7778	NPC311737
Intermediate Similarity	0.7731	NPC471511
Intermediate Similarity	0.7727	NPC301713
Intermediate Similarity	0.7717	NPC85276
Intermediate Similarity	0.7714	NPC100478
Intermediate Similarity	0.7714	NPC222039
Intermediate Similarity	0.7705	NPC258056
Intermediate Similarity	0.7705	NPC71266
Intermediate Similarity	0.7681	NPC312770
Intermediate Similarity	0.7681	NPC160607
Intermediate Similarity	0.7681	NPC41473
Intermediate Similarity	0.7681	NPC204848
Intermediate Similarity	0.7681	NPC14600
Intermediate Similarity	0.7667	NPC239291
Intermediate Similarity	0.7642	NPC474149
Intermediate Similarity	0.7626	NPC299583
Intermediate Similarity	0.7626	NPC296898
Intermediate Similarity	0.7619	NPC37302
Intermediate Similarity	0.7607	NPC109955
Intermediate Similarity	0.7586	NPC107522
Intermediate Similarity	0.7561	NPC62258
Intermediate Similarity	0.7561	NPC55617
Intermediate Similarity	0.7561	NPC254833
Intermediate Similarity	0.7561	NPC228343
Intermediate Similarity	0.7557	NPC471315
Intermediate Similarity	0.7557	NPC471314
Intermediate Similarity	0.7552	NPC5462
Intermediate Similarity	0.7542	NPC131587
Intermediate Similarity	0.7541	NPC176527
Intermediate Similarity	0.754	NPC118202
Intermediate Similarity	0.7519	NPC43275
Intermediate Similarity	0.75	NPC211468
Intermediate Similarity	0.75	NPC120982
Intermediate Similarity	0.75	NPC219233
Intermediate Similarity	0.75	NPC174096
Intermediate Similarity	0.75	NPC196479
Intermediate Similarity	0.75	NPC79793
Intermediate Similarity	0.75	NPC226401
Intermediate Similarity	0.75	NPC170170
Intermediate Similarity	0.75	NPC147634
Intermediate Similarity	0.7483	NPC52475
Intermediate Similarity	0.748	NPC114392
Intermediate Similarity	0.748	NPC34864
Intermediate Similarity	0.748	NPC58427
Intermediate Similarity	0.748	NPC233835
Intermediate Similarity	0.748	NPC317254
Intermediate Similarity	0.748	NPC105727
Intermediate Similarity	0.7479	NPC29601
Intermediate Similarity	0.7462	NPC118522
Intermediate Similarity	0.7462	NPC169207
Intermediate Similarity	0.7462	NPC115627
Intermediate Similarity	0.7447	NPC477837
Intermediate Similarity	0.7447	NPC323123
Intermediate Similarity	0.7447	NPC477838
Intermediate Similarity	0.744	NPC257430
Intermediate Similarity	0.744	NPC179002
Intermediate Similarity	0.744	NPC297657
Intermediate Similarity	0.744	NPC280382
Intermediate Similarity	0.744	NPC187583
Intermediate Similarity	0.7432	NPC18614
Intermediate Similarity	0.7432	NPC275027
Intermediate Similarity	0.7429	NPC254610
Intermediate Similarity	0.7417	NPC110764
Intermediate Similarity	0.7381	NPC51698
Intermediate Similarity	0.7333	NPC289381
Intermediate Similarity	0.7333	NPC155847
Intermediate Similarity	0.7328	NPC471308
Intermediate Similarity	0.7328	NPC160120
Intermediate Similarity	0.7328	NPC289330
Intermediate Similarity	0.7328	NPC53596
Intermediate Similarity	0.7328	NPC17388
Intermediate Similarity	0.7319	NPC300020
Intermediate Similarity	0.7319	NPC33338
Intermediate Similarity	0.7319	NPC302171
Intermediate Similarity	0.7317	NPC477814
Intermediate Similarity	0.7302	NPC163674
Intermediate Similarity	0.7302	NPC268032
Intermediate Similarity	0.7299	NPC470706
Intermediate Similarity	0.7295	NPC12278
Intermediate Similarity	0.7295	NPC52087
Intermediate Similarity	0.7295	NPC120719
Intermediate Similarity	0.7295	NPC79672
Intermediate Similarity	0.7288	NPC274678
Intermediate Similarity	0.728	NPC172046
Intermediate Similarity	0.7273	NPC83279
Intermediate Similarity	0.7266	NPC120280
Intermediate Similarity	0.7252	NPC283760
Intermediate Similarity	0.725	NPC125732
Intermediate Similarity	0.7248	NPC127402
Intermediate Similarity	0.7241	NPC151764
Intermediate Similarity	0.7239	NPC140359
Intermediate Similarity	0.7239	NPC13020
Intermediate Similarity	0.7227	NPC33168
Intermediate Similarity	0.7213	NPC477802
Intermediate Similarity	0.7213	NPC68055
Intermediate Similarity	0.7213	NPC477801
Intermediate Similarity	0.7211	NPC115144
Intermediate Similarity	0.7211	NPC277857
Intermediate Similarity	0.7206	NPC236347
Intermediate Similarity	0.7206	NPC323775
Intermediate Similarity	0.7197	NPC263835
Intermediate Similarity	0.7188	NPC471485
Intermediate Similarity	0.7183	NPC471283
Intermediate Similarity	0.7177	NPC1786
Intermediate Similarity	0.7177	NPC1075
Intermediate Similarity	0.7177	NPC294902
Intermediate Similarity	0.7177	NPC19149
Intermediate Similarity	0.7167	NPC107619
Intermediate Similarity	0.7162	NPC153644
Intermediate Similarity	0.7162	NPC470935
Intermediate Similarity	0.7162	NPC471032
Intermediate Similarity	0.7154	NPC61062
Intermediate Similarity	0.7154	NPC299252
Intermediate Similarity	0.7154	NPC277394
Intermediate Similarity	0.7153	NPC172403
Intermediate Similarity	0.7132	NPC29477
Intermediate Similarity	0.7122	NPC45191
Intermediate Similarity	0.7122	NPC473724
Intermediate Similarity	0.7113	NPC131204
Intermediate Similarity	0.7113	NPC301050
Intermediate Similarity	0.7111	NPC318777
Intermediate Similarity	0.7105	NPC107602
Intermediate Similarity	0.7103	NPC106183
Intermediate Similarity	0.7101	NPC325651
Intermediate Similarity	0.7099	NPC278652
Intermediate Similarity	0.7099	NPC610
Intermediate Similarity	0.7099	NPC175799
Intermediate Similarity	0.7099	NPC86947
Intermediate Similarity	0.7099	NPC145023
Intermediate Similarity	0.7099	NPC200988
Intermediate Similarity	0.7095	NPC179825
Intermediate Similarity	0.7095	NPC321505
Intermediate Similarity	0.7095	NPC191376
Intermediate Similarity	0.7083	NPC82664
Intermediate Similarity	0.7083	NPC292730
Intermediate Similarity	0.7083	NPC216520
Intermediate Similarity	0.7083	NPC132271
Intermediate Similarity	0.708	NPC251466
Intermediate Similarity	0.7077	NPC303370
Intermediate Similarity	0.7071	NPC244866
Intermediate Similarity	0.7063	NPC193528
Intermediate Similarity	0.7059	NPC95733
Intermediate Similarity	0.7059	NPC62101
Intermediate Similarity	0.7059	NPC151715
Intermediate Similarity	0.7059	NPC76938
Intermediate Similarity	0.705	NPC474091
Intermediate Similarity	0.7049	NPC275053
Intermediate Similarity	0.7049	NPC248573
Intermediate Similarity	0.7049	NPC161571
Intermediate Similarity	0.7047	NPC246587
Intermediate Similarity	0.7047	NPC476571
Intermediate Similarity	0.7047	NPC24233
Intermediate Similarity	0.7047	NPC428
Intermediate Similarity	0.7047	NPC147390
Intermediate Similarity	0.7047	NPC135538
Intermediate Similarity	0.7045	NPC470626
Intermediate Similarity	0.7045	NPC86198
Intermediate Similarity	0.7045	NPC275519
Intermediate Similarity	0.7045	NPC144343
Intermediate Similarity	0.7034	NPC45040
Intermediate Similarity	0.7029	NPC16031
Intermediate Similarity	0.7029	NPC161593

Drug Structure

NPD2337 OpenBabel08211702172D 25 26 0 0 0 0 0 0 0 0999 V2000 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 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 4.3301 0.5000 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 1.5000 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 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 4.3301 1.5000 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 1.7321 3.0000 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 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 H 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 1.7321 5.0000 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 4 1 0 0 0 0 3 5 2 0 0 0 0 4 12 2 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 18 3 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 19 2 3 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000170
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5328779
ChEBI
CAS Number

Drug Properties

Molecular Weight	294.10
ALogP	-0.9079
MLogP	2.78
XLogP	3.898
HDA	3
HBD	3
Rotatable Bonds	7
TPSA	96.84
RO5 Violation	0