NPASS drugs

Drug Information

Drug ID:	NPD2438
Drug Name:	NMI-1182
Molecular Formula:	C17H18N2O9
Canonical SMILES:	COc1ccc2c(c1)ccc(c2)C(C(=O)OCC(ON(=O)=O)CON(=O)=O)C
Standard InCHI:	InChI=1S/C17H18N2O9/c1-11(12-3-4-14-8-15(25-2)6-5-13(14)7-12)17(20)26-9-16(28-19(23)24)10-27-18(21)22/h3-8,11,16H,9-10H2,1-2H3
Standard InCHIKey:	DHMLCNFGWGUOSW-UHFFFAOYSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2438

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	209
0.1-0.2	1063
0.2-0.3	1804
0.3-0.4	5059
0.4-0.5	8520
0.5-0.6	2907
0.6-0.7	9606
0.7-0.8	1718
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	0.8571	NPC111088
Intermediate Similarity	0.8248	NPC223807
Intermediate Similarity	0.8029	NPC75432
Intermediate Similarity	0.8014	NPC29599
Intermediate Similarity	0.7972	NPC311339
Intermediate Similarity	0.7958	NPC183103
Intermediate Similarity	0.7947	NPC127827
Intermediate Similarity	0.7917	NPC113295
Intermediate Similarity	0.7917	NPC72796
Intermediate Similarity	0.7917	NPC211386
Intermediate Similarity	0.7917	NPC44245
Intermediate Similarity	0.7902	NPC205915
Intermediate Similarity	0.7895	NPC475722
Intermediate Similarity	0.7895	NPC261322
Intermediate Similarity	0.7891	NPC472523
Intermediate Similarity	0.7891	NPC246474
Intermediate Similarity	0.7891	NPC162851
Intermediate Similarity	0.7891	NPC218092
Intermediate Similarity	0.7852	NPC474036
Intermediate Similarity	0.7847	NPC5310
Intermediate Similarity	0.7847	NPC176814
Intermediate Similarity	0.7847	NPC4982
Intermediate Similarity	0.7847	NPC68779
Intermediate Similarity	0.7847	NPC213122
Intermediate Similarity	0.7847	NPC300776
Intermediate Similarity	0.7829	NPC95526
Intermediate Similarity	0.78	NPC290038
Intermediate Similarity	0.7793	NPC89504
Intermediate Similarity	0.7793	NPC95485
Intermediate Similarity	0.7793	NPC88065
Intermediate Similarity	0.7786	NPC474737
Intermediate Similarity	0.7778	NPC328694
Intermediate Similarity	0.7778	NPC472298
Intermediate Similarity	0.777	NPC100675
Intermediate Similarity	0.7763	NPC181464
Intermediate Similarity	0.7733	NPC143092
Intermediate Similarity	0.7733	NPC18211
Intermediate Similarity	0.773	NPC428300
Intermediate Similarity	0.7727	NPC210642
Intermediate Similarity	0.7727	NPC13985
Intermediate Similarity	0.7724	NPC110958
Intermediate Similarity	0.7724	NPC37065
Intermediate Similarity	0.7724	NPC19890
Intermediate Similarity	0.7714	NPC170749
Intermediate Similarity	0.7712	NPC24193
Intermediate Similarity	0.7707	NPC239113
Intermediate Similarity	0.7707	NPC115123
Intermediate Similarity	0.7704	NPC25648
Intermediate Similarity	0.7698	NPC470887
Intermediate Similarity	0.7697	NPC304687
Intermediate Similarity	0.7697	NPC104024
Intermediate Similarity	0.7697	NPC80230
Intermediate Similarity	0.7697	NPC101755
Intermediate Similarity	0.7697	NPC65574
Intermediate Similarity	0.7697	NPC473927
Intermediate Similarity	0.7692	NPC470725
Intermediate Similarity	0.7687	NPC865
Intermediate Similarity	0.7682	NPC260152
Intermediate Similarity	0.7682	NPC471305
Intermediate Similarity	0.7682	NPC91694
Intermediate Similarity	0.7682	NPC300603
Intermediate Similarity	0.7671	NPC470844
Intermediate Similarity	0.7669	NPC109241
Intermediate Similarity	0.7664	NPC478121
Intermediate Similarity	0.7662	NPC300983
Intermediate Similarity	0.7662	NPC149505
Intermediate Similarity	0.7658	NPC143328
Intermediate Similarity	0.7647	NPC40654
Intermediate Similarity	0.7647	NPC478163
Intermediate Similarity	0.7647	NPC293424
Intermediate Similarity	0.7647	NPC262804
Intermediate Similarity	0.7643	NPC234730
Intermediate Similarity	0.7639	NPC470977
Intermediate Similarity	0.7639	NPC164295
Intermediate Similarity	0.7639	NPC196979
Intermediate Similarity	0.7639	NPC470976
Intermediate Similarity	0.7639	NPC239134
Intermediate Similarity	0.7635	NPC233707
Intermediate Similarity	0.7635	NPC475104
Intermediate Similarity	0.7628	NPC178574
Intermediate Similarity	0.7628	NPC65591
Intermediate Similarity	0.7628	NPC44606
Intermediate Similarity	0.7626	NPC121168
Intermediate Similarity	0.7622	NPC476748
Intermediate Similarity	0.7622	NPC241354
Intermediate Similarity	0.7619	NPC471182
Intermediate Similarity	0.7619	NPC90431
Intermediate Similarity	0.7613	NPC303519
Intermediate Similarity	0.761	NPC474043
Intermediate Similarity	0.7603	NPC209858
Intermediate Similarity	0.7603	NPC324117
Intermediate Similarity	0.7603	NPC27394
Intermediate Similarity	0.76	NPC210354
Intermediate Similarity	0.76	NPC40237
Intermediate Similarity	0.76	NPC253481
Intermediate Similarity	0.76	NPC52664
Intermediate Similarity	0.76	NPC31751
Intermediate Similarity	0.76	NPC151423
Intermediate Similarity	0.76	NPC253722
Intermediate Similarity	0.76	NPC176586
Intermediate Similarity	0.7597	NPC262455
Intermediate Similarity	0.7597	NPC177476
Intermediate Similarity	0.7591	NPC234956
Intermediate Similarity	0.7589	NPC280767
Intermediate Similarity	0.7589	NPC232387
Intermediate Similarity	0.7582	NPC39361
Intermediate Similarity	0.7582	NPC225173
Intermediate Similarity	0.7582	NPC163846
Intermediate Similarity	0.758	NPC273578
Intermediate Similarity	0.7571	NPC279379
Intermediate Similarity	0.7569	NPC282230
Intermediate Similarity	0.7569	NPC183348
Intermediate Similarity	0.7569	NPC249425
Intermediate Similarity	0.7569	NPC475102
Intermediate Similarity	0.7568	NPC281780
Intermediate Similarity	0.7568	NPC290601
Intermediate Similarity	0.7568	NPC186647
Intermediate Similarity	0.7566	NPC470932
Intermediate Similarity	0.7566	NPC472836
Intermediate Similarity	0.7566	NPC223185
Intermediate Similarity	0.7562	NPC78944
Intermediate Similarity	0.7556	NPC283169
Intermediate Similarity	0.7556	NPC51345
Intermediate Similarity	0.755	NPC137920
Intermediate Similarity	0.755	NPC273657
Intermediate Similarity	0.755	NPC125134
Intermediate Similarity	0.755	NPC470811
Intermediate Similarity	0.755	NPC106920
Intermediate Similarity	0.755	NPC477697
Intermediate Similarity	0.755	NPC477696
Intermediate Similarity	0.755	NPC86455
Intermediate Similarity	0.7547	NPC19600
Intermediate Similarity	0.7546	NPC471923
Intermediate Similarity	0.7538	NPC1065
Intermediate Similarity	0.7537	NPC165106
Intermediate Similarity	0.7536	NPC103916
Intermediate Similarity	0.7535	NPC177925
Intermediate Similarity	0.7534	NPC470406
Intermediate Similarity	0.7534	NPC475468
Intermediate Similarity	0.7533	NPC282291
Intermediate Similarity	0.7533	NPC82336
Intermediate Similarity	0.7533	NPC78987
Intermediate Similarity	0.7533	NPC166137
Intermediate Similarity	0.7533	NPC168471
Intermediate Similarity	0.7532	NPC125801
Intermediate Similarity	0.7532	NPC478161
Intermediate Similarity	0.7532	NPC478159
Intermediate Similarity	0.7519	NPC470723
Intermediate Similarity	0.7518	NPC277460
Intermediate Similarity	0.7518	NPC470163
Intermediate Similarity	0.7518	NPC470162
Intermediate Similarity	0.7518	NPC89630
Intermediate Similarity	0.7518	NPC159916
Intermediate Similarity	0.7518	NPC205502
Intermediate Similarity	0.7517	NPC279596
Intermediate Similarity	0.7517	NPC258073
Intermediate Similarity	0.7517	NPC15083
Intermediate Similarity	0.7516	NPC321958
Intermediate Similarity	0.7516	NPC245948
Intermediate Similarity	0.7516	NPC213482
Intermediate Similarity	0.7516	NPC321696
Intermediate Similarity	0.7516	NPC10429
Intermediate Similarity	0.75	NPC230968
Intermediate Similarity	0.75	NPC476332
Intermediate Similarity	0.75	NPC66246
Intermediate Similarity	0.75	NPC304956
Intermediate Similarity	0.75	NPC177644
Intermediate Similarity	0.75	NPC475453
Intermediate Similarity	0.75	NPC473531
Intermediate Similarity	0.75	NPC158871
Intermediate Similarity	0.75	NPC312105
Intermediate Similarity	0.75	NPC170546
Intermediate Similarity	0.75	NPC191158
Intermediate Similarity	0.75	NPC472840
Intermediate Similarity	0.75	NPC473464
Intermediate Similarity	0.75	NPC102260
Intermediate Similarity	0.75	NPC471988
Intermediate Similarity	0.75	NPC9341
Intermediate Similarity	0.75	NPC475000
Intermediate Similarity	0.75	NPC92693
Intermediate Similarity	0.75	NPC152946
Intermediate Similarity	0.75	NPC81067
Intermediate Similarity	0.75	NPC218841
Intermediate Similarity	0.7484	NPC32373
Intermediate Similarity	0.7484	NPC473900
Intermediate Similarity	0.7484	NPC237946
Intermediate Similarity	0.7484	NPC477380
Intermediate Similarity	0.7483	NPC149780
Intermediate Similarity	0.7483	NPC274876
Intermediate Similarity	0.7483	NPC131971
Intermediate Similarity	0.7483	NPC67247
Intermediate Similarity	0.7483	NPC100129
Intermediate Similarity	0.7483	NPC46180
Intermediate Similarity	0.7482	NPC241001
Intermediate Similarity	0.7482	NPC322569
Intermediate Similarity	0.7469	NPC116838
Intermediate Similarity	0.7469	NPC22130
Intermediate Similarity	0.7468	NPC54179
Intermediate Similarity	0.7468	NPC286038
Intermediate Similarity	0.7468	NPC477691

Drug Structure

NPD2438 OpenBabel08211702172D 28 29 0 0 1 0 0 0 0 0999 V2000 2.5981 2.5000 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 0.0000 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 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 0.8660 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 4.3301 2.5000 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 2.5981 1.5000 0.0000 C 0 0 3 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 0.0000 -0.0000 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 5.1962 3.0000 0.0000 C 0 0 3 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 7.7942 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 25 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 13 2 0 0 0 0 6 15 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 26 1 0 0 0 0 10 16 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 13 14 1 0 0 0 0 15 25 1 0 0 0 0 16 28 1 0 0 0 0 17 20 2 0 0 0 0 17 26 1 0 0 0 0 18 21 2 0 0 0 0 18 22 2 0 0 0 0 18 27 1 0 0 0 0 19 23 2 0 0 0 0 19 24 2 0 0 0 0 19 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001378
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	394.10
ALogP	0.0963
MLogP	2.12
XLogP	4.594
HDA	2
HBD	0
Rotatable Bonds	13
TPSA	145.63
RO5 Violation	1