NPASS drugs

Drug Information

Drug ID:	NPD2922
Drug Name:	EUK-189 (topical formulation, radiation burns), Minerva/Tyrian
Molecular Formula:	C18H20N2O4
Canonical SMILES:	COc1cccc(c1[O-])/C=N/CC/N=C/c1cccc(c1[O-])OC
Standard InCHI:	InChI=1S/C18H20N2O4/c1-23-15-7-3-5-13(17(15)21)11-19-9-10-20-12-14-6-4-8-16(24-2)18(14)22/h3-8,11-12,21-22H,9-10H2,1-2H3/p-2/b19-11+,20-12+
Standard InCHIKey:	POOCDAFRRKDABS-AYKLPDECSA-L
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2922

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	135
0.1-0.2	1200
0.2-0.3	4593
0.3-0.4	8731
0.4-0.5	3463
0.5-0.6	7909
0.6-0.7	4198
0.7-0.8	648
0.8-0.85	10
0.85-0.9	3
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	0.8516	NPC186898
High Similarity	0.8507	NPC477837
High Similarity	0.8507	NPC477838
Intermediate Similarity	0.8438	NPC301713
Intermediate Similarity	0.8321	NPC114102
Intermediate Similarity	0.8258	NPC214869
Intermediate Similarity	0.8244	NPC52029
Intermediate Similarity	0.8244	NPC35961
Intermediate Similarity	0.8244	NPC195749
Intermediate Similarity	0.8168	NPC155838
Intermediate Similarity	0.8092	NPC251571
Intermediate Similarity	0.8049	NPC165106
Intermediate Similarity	0.8045	NPC476570
Intermediate Similarity	0.7956	NPC160607
Intermediate Similarity	0.7956	NPC312770
Intermediate Similarity	0.7956	NPC41473
Intermediate Similarity	0.7956	NPC14600
Intermediate Similarity	0.7956	NPC204848
Intermediate Similarity	0.7955	NPC99798
Intermediate Similarity	0.7955	NPC191302
Intermediate Similarity	0.7955	NPC157740
Intermediate Similarity	0.7955	NPC153990
Intermediate Similarity	0.7953	NPC43275
Intermediate Similarity	0.7939	NPC170583
Intermediate Similarity	0.7939	NPC246133
Intermediate Similarity	0.7939	NPC152186
Intermediate Similarity	0.7939	NPC71105
Intermediate Similarity	0.7939	NPC182147
Intermediate Similarity	0.7939	NPC207541
Intermediate Similarity	0.792	NPC473264
Intermediate Similarity	0.792	NPC47194
Intermediate Similarity	0.792	NPC475815
Intermediate Similarity	0.7899	NPC299583
Intermediate Similarity	0.7895	NPC147247
Intermediate Similarity	0.7895	NPC246974
Intermediate Similarity	0.7879	NPC251466
Intermediate Similarity	0.7879	NPC156944
Intermediate Similarity	0.7863	NPC300955
Intermediate Similarity	0.7857	NPC100478
Intermediate Similarity	0.7857	NPC81067
Intermediate Similarity	0.7857	NPC222039
Intermediate Similarity	0.7857	NPC9341
Intermediate Similarity	0.7846	NPC471315
Intermediate Similarity	0.7846	NPC471314
Intermediate Similarity	0.7836	NPC470706
Intermediate Similarity	0.7829	NPC83279
Intermediate Similarity	0.7829	NPC183262
Intermediate Similarity	0.7826	NPC254610
Intermediate Similarity	0.782	NPC291449
Intermediate Similarity	0.782	NPC41331
Intermediate Similarity	0.7817	NPC5462
Intermediate Similarity	0.7795	NPC323948
Intermediate Similarity	0.7787	NPC309982
Intermediate Similarity	0.7778	NPC303370
Intermediate Similarity	0.777	NPC296898
Intermediate Similarity	0.7769	NPC211992
Intermediate Similarity	0.7769	NPC75713
Intermediate Similarity	0.775	NPC292792
Intermediate Similarity	0.7734	NPC474214
Intermediate Similarity	0.7734	NPC474040
Intermediate Similarity	0.7734	NPC470626
Intermediate Similarity	0.7731	NPC12714
Intermediate Similarity	0.7731	NPC310905
Intermediate Similarity	0.7721	NPC93882
Intermediate Similarity	0.7721	NPC130595
Intermediate Similarity	0.7717	NPC123948
Intermediate Similarity	0.7687	NPC172403
Intermediate Similarity	0.7687	NPC477839
Intermediate Similarity	0.7674	NPC254625
Intermediate Similarity	0.7674	NPC474320
Intermediate Similarity	0.7674	NPC475961
Intermediate Similarity	0.7664	NPC313737
Intermediate Similarity	0.7664	NPC285078
Intermediate Similarity	0.7664	NPC6854
Intermediate Similarity	0.7656	NPC293619
Intermediate Similarity	0.7656	NPC120075
Intermediate Similarity	0.7656	NPC185738
Intermediate Similarity	0.7656	NPC280001
Intermediate Similarity	0.7652	NPC95168
Intermediate Similarity	0.7647	NPC255550
Intermediate Similarity	0.7647	NPC308885
Intermediate Similarity	0.7626	NPC167944
Intermediate Similarity	0.7626	NPC231884
Intermediate Similarity	0.7626	NPC42793
Intermediate Similarity	0.7619	NPC476568
Intermediate Similarity	0.7615	NPC289330
Intermediate Similarity	0.7615	NPC232316
Intermediate Similarity	0.7615	NPC53596
Intermediate Similarity	0.7615	NPC227217
Intermediate Similarity	0.7615	NPC17388
Intermediate Similarity	0.7615	NPC471308
Intermediate Similarity	0.7615	NPC117780
Intermediate Similarity	0.7615	NPC165133
Intermediate Similarity	0.7615	NPC56214
Intermediate Similarity	0.7615	NPC242885
Intermediate Similarity	0.7615	NPC95614
Intermediate Similarity	0.7615	NPC160120
Intermediate Similarity	0.7615	NPC344161
Intermediate Similarity	0.7615	NPC41801
Intermediate Similarity	0.7609	NPC473463
Intermediate Similarity	0.7609	NPC218530
Intermediate Similarity	0.7609	NPC284855
Intermediate Similarity	0.7609	NPC282477
Intermediate Similarity	0.76	NPC166837
Intermediate Similarity	0.76	NPC195873
Intermediate Similarity	0.7597	NPC277460
Intermediate Similarity	0.7591	NPC118419
Intermediate Similarity	0.7576	NPC298486
Intermediate Similarity	0.7568	NPC275027
Intermediate Similarity	0.7561	NPC258171
Intermediate Similarity	0.7557	NPC472596
Intermediate Similarity	0.7557	NPC207613
Intermediate Similarity	0.7554	NPC11147
Intermediate Similarity	0.7538	NPC256369
Intermediate Similarity	0.7538	NPC281298
Intermediate Similarity	0.7538	NPC310338
Intermediate Similarity	0.7537	NPC29477
Intermediate Similarity	0.7537	NPC299584
Intermediate Similarity	0.7537	NPC82483
Intermediate Similarity	0.7537	NPC265483
Intermediate Similarity	0.7537	NPC105925
Intermediate Similarity	0.752	NPC137685
Intermediate Similarity	0.7519	NPC121115
Intermediate Similarity	0.75	NPC343720
Intermediate Similarity	0.75	NPC312675
Intermediate Similarity	0.75	NPC473853
Intermediate Similarity	0.75	NPC57268
Intermediate Similarity	0.75	NPC262156
Intermediate Similarity	0.75	NPC80241
Intermediate Similarity	0.75	NPC477886
Intermediate Similarity	0.75	NPC160380
Intermediate Similarity	0.75	NPC113865
Intermediate Similarity	0.75	NPC174754
Intermediate Similarity	0.75	NPC127402
Intermediate Similarity	0.75	NPC126935
Intermediate Similarity	0.75	NPC216929
Intermediate Similarity	0.75	NPC470212
Intermediate Similarity	0.75	NPC54872
Intermediate Similarity	0.75	NPC469977
Intermediate Similarity	0.75	NPC324571
Intermediate Similarity	0.75	NPC172676
Intermediate Similarity	0.75	NPC184651
Intermediate Similarity	0.75	NPC38996
Intermediate Similarity	0.75	NPC65933
Intermediate Similarity	0.75	NPC312713
Intermediate Similarity	0.75	NPC301641
Intermediate Similarity	0.7481	NPC474565
Intermediate Similarity	0.7481	NPC244364
Intermediate Similarity	0.7481	NPC78974
Intermediate Similarity	0.7481	NPC214406
Intermediate Similarity	0.7481	NPC18924
Intermediate Similarity	0.7481	NPC28730
Intermediate Similarity	0.7481	NPC263835
Intermediate Similarity	0.7481	NPC103823
Intermediate Similarity	0.7481	NPC44748
Intermediate Similarity	0.7481	NPC223136
Intermediate Similarity	0.7466	NPC115144
Intermediate Similarity	0.7466	NPC277857
Intermediate Similarity	0.7462	NPC474612
Intermediate Similarity	0.745	NPC18614
Intermediate Similarity	0.745	NPC58661
Intermediate Similarity	0.7444	NPC71090
Intermediate Similarity	0.7444	NPC85488
Intermediate Similarity	0.7444	NPC261661
Intermediate Similarity	0.7442	NPC268317
Intermediate Similarity	0.7426	NPC293054
Intermediate Similarity	0.7426	NPC242032
Intermediate Similarity	0.7426	NPC74817
Intermediate Similarity	0.7426	NPC169474
Intermediate Similarity	0.7426	NPC82679
Intermediate Similarity	0.7426	NPC124452
Intermediate Similarity	0.7426	NPC324112
Intermediate Similarity	0.7426	NPC282000
Intermediate Similarity	0.7426	NPC246620
Intermediate Similarity	0.7426	NPC236791
Intermediate Similarity	0.7426	NPC236760
Intermediate Similarity	0.7426	NPC159968
Intermediate Similarity	0.7426	NPC98745
Intermediate Similarity	0.7426	NPC21563
Intermediate Similarity	0.7424	NPC14007
Intermediate Similarity	0.7424	NPC60962
Intermediate Similarity	0.7424	NPC109083
Intermediate Similarity	0.7424	NPC189844
Intermediate Similarity	0.7424	NPC224814
Intermediate Similarity	0.7424	NPC269843
Intermediate Similarity	0.7424	NPC166759
Intermediate Similarity	0.7424	NPC471877
Intermediate Similarity	0.7419	NPC227894
Intermediate Similarity	0.7415	NPC471032
Intermediate Similarity	0.7415	NPC470935
Intermediate Similarity	0.7413	NPC323204
Intermediate Similarity	0.7413	NPC275150
Intermediate Similarity	0.7407	NPC60885
Intermediate Similarity	0.7407	NPC234400
Intermediate Similarity	0.7405	NPC308217
Intermediate Similarity	0.7405	NPC268572
Intermediate Similarity	0.7405	NPC15805
Intermediate Similarity	0.7402	NPC165646
Intermediate Similarity	0.7388	NPC211218
Intermediate Similarity	0.7388	NPC233526

Drug Structure

NPD2922 OpenBabel08211702562D 24 25 0 0 0 0 0 0 0 0999 V2000 9.5263 -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 6.9282 -3.0000 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 6.0622 -2.5000 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 7.7942 -2.5000 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 3.4641 -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 5.1962 -1.0000 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 6.0622 -1.5000 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 7.7942 -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 6.9282 -1.0000 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 -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 6.9282 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.6603 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 19 2 0 0 0 0 12 14 1 0 0 0 0 12 20 2 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 M CHG 2 21 -1 22 -1 M END $$$$

External Identifiers

TTD	DIB007881
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	326.13
ALogP	-2.1854
MLogP	2.78
XLogP	2.286
HDA	2
HBD	0
Rotatable Bonds	11
TPSA	89.3
RO5 Violation	0