NPASS drugs

Drug Information

Drug ID:	NPD1726
Drug Name:
Molecular Formula:	C15H20N2O4
Canonical SMILES:	COc1ccc(cc1OC1CCCC1)/C(=N/OC(=N)O)/C
Standard InCHI:	InChI=1S/C15H20N2O4/c1-10(17-21-15(16)18)11-7-8-13(19-2)14(9-11)20-12-5-3-4-6-12/h7-9,12H,3-6H2,1-2H3,(H2,16,18)/b17-10+
Standard InCHIKey:	STTRYQAGHGJXJJ-LICLKQGHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1726

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	117
0.1-0.2	940
0.2-0.3	3371
0.3-0.4	10090
0.4-0.5	3207
0.5-0.6	7887
0.6-0.7	4568
0.7-0.8	708
0.8-0.85	2
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	0.8231	NPC183262
Intermediate Similarity	0.8016	NPC55300
Intermediate Similarity	0.7984	NPC258171
Intermediate Similarity	0.7953	NPC165646
Intermediate Similarity	0.7941	NPC157740
Intermediate Similarity	0.7941	NPC191302
Intermediate Similarity	0.7941	NPC99798
Intermediate Similarity	0.7937	NPC137685
Intermediate Similarity	0.7883	NPC246974
Intermediate Similarity	0.7883	NPC147247
Intermediate Similarity	0.7868	NPC156944
Intermediate Similarity	0.7852	NPC300955
Intermediate Similarity	0.7836	NPC71090
Intermediate Similarity	0.782	NPC267064
Intermediate Similarity	0.781	NPC291449
Intermediate Similarity	0.781	NPC41331
Intermediate Similarity	0.7803	NPC37858
Intermediate Similarity	0.7794	NPC246133
Intermediate Similarity	0.7794	NPC207541
Intermediate Similarity	0.7794	NPC152186
Intermediate Similarity	0.7794	NPC170583
Intermediate Similarity	0.7794	NPC71105
Intermediate Similarity	0.7794	NPC182147
Intermediate Similarity	0.7754	NPC469977
Intermediate Similarity	0.7752	NPC303522
Intermediate Similarity	0.7742	NPC292792
Intermediate Similarity	0.7737	NPC251466
Intermediate Similarity	0.7737	NPC301713
Intermediate Similarity	0.7727	NPC474214
Intermediate Similarity	0.7721	NPC293701
Intermediate Similarity	0.7721	NPC48990
Intermediate Similarity	0.7721	NPC114901
Intermediate Similarity	0.7721	NPC109822
Intermediate Similarity	0.7721	NPC94276
Intermediate Similarity	0.7714	NPC247018
Intermediate Similarity	0.7714	NPC97870
Intermediate Similarity	0.7714	NPC307123
Intermediate Similarity	0.7698	NPC227894
Intermediate Similarity	0.7681	NPC186898
Intermediate Similarity	0.7681	NPC153990
Intermediate Similarity	0.7669	NPC135961
Intermediate Similarity	0.7669	NPC311595
Intermediate Similarity	0.7669	NPC24474
Intermediate Similarity	0.7669	NPC474320
Intermediate Similarity	0.7664	NPC194519
Intermediate Similarity	0.7652	NPC164386
Intermediate Similarity	0.7652	NPC120075
Intermediate Similarity	0.7647	NPC279379
Intermediate Similarity	0.7643	NPC114102
Intermediate Similarity	0.763	NPC127389
Intermediate Similarity	0.763	NPC470804
Intermediate Similarity	0.763	NPC290451
Intermediate Similarity	0.7609	NPC178284
Intermediate Similarity	0.7609	NPC191037
Intermediate Similarity	0.7609	NPC58607
Intermediate Similarity	0.7606	NPC284855
Intermediate Similarity	0.7606	NPC282477
Intermediate Similarity	0.7597	NPC245552
Intermediate Similarity	0.7597	NPC8547
Intermediate Similarity	0.7597	NPC257124
Intermediate Similarity	0.7597	NPC173746
Intermediate Similarity	0.7597	NPC156840
Intermediate Similarity	0.7594	NPC159916
Intermediate Similarity	0.7594	NPC474040
Intermediate Similarity	0.7594	NPC124916
Intermediate Similarity	0.7594	NPC255675
Intermediate Similarity	0.7589	NPC214869
Intermediate Similarity	0.7581	NPC12714
Intermediate Similarity	0.7581	NPC310905
Intermediate Similarity	0.7574	NPC261661
Intermediate Similarity	0.7571	NPC195749
Intermediate Similarity	0.7571	NPC35961
Intermediate Similarity	0.7571	NPC270849
Intermediate Similarity	0.7571	NPC52029
Intermediate Similarity	0.7571	NPC470706
Intermediate Similarity	0.7571	NPC26653
Intermediate Similarity	0.7569	NPC41473
Intermediate Similarity	0.7569	NPC160607
Intermediate Similarity	0.7569	NPC312770
Intermediate Similarity	0.7569	NPC14600
Intermediate Similarity	0.7569	NPC204848
Intermediate Similarity	0.7556	NPC199023
Intermediate Similarity	0.7556	NPC207613
Intermediate Similarity	0.7554	NPC292056
Intermediate Similarity	0.7554	NPC118787
Intermediate Similarity	0.7554	NPC41706
Intermediate Similarity	0.7554	NPC111247
Intermediate Similarity	0.7554	NPC319625
Intermediate Similarity	0.7554	NPC474119
Intermediate Similarity	0.7554	NPC163332
Intermediate Similarity	0.7554	NPC147821
Intermediate Similarity	0.7554	NPC183181
Intermediate Similarity	0.7537	NPC181969
Intermediate Similarity	0.7537	NPC320987
Intermediate Similarity	0.7519	NPC293619
Intermediate Similarity	0.7519	NPC31279
Intermediate Similarity	0.7519	NPC86947
Intermediate Similarity	0.7518	NPC31344
Intermediate Similarity	0.7518	NPC317769
Intermediate Similarity	0.7518	NPC140359
Intermediate Similarity	0.7518	NPC13020
Intermediate Similarity	0.7518	NPC472024
Intermediate Similarity	0.7518	NPC80600
Intermediate Similarity	0.7517	NPC299583
Intermediate Similarity	0.75	NPC343720
Intermediate Similarity	0.75	NPC312675
Intermediate Similarity	0.75	NPC324571
Intermediate Similarity	0.75	NPC473853
Intermediate Similarity	0.75	NPC113865
Intermediate Similarity	0.75	NPC57268
Intermediate Similarity	0.75	NPC474560
Intermediate Similarity	0.75	NPC262156
Intermediate Similarity	0.75	NPC309982
Intermediate Similarity	0.75	NPC476343
Intermediate Similarity	0.75	NPC155838
Intermediate Similarity	0.75	NPC126935
Intermediate Similarity	0.75	NPC216929
Intermediate Similarity	0.75	NPC470212
Intermediate Similarity	0.75	NPC54872
Intermediate Similarity	0.75	NPC172676
Intermediate Similarity	0.75	NPC184651
Intermediate Similarity	0.75	NPC65933
Intermediate Similarity	0.75	NPC312713
Intermediate Similarity	0.7483	NPC473463
Intermediate Similarity	0.7482	NPC206882
Intermediate Similarity	0.7481	NPC165106
Intermediate Similarity	0.7481	NPC35071
Intermediate Similarity	0.7481	NPC148615
Intermediate Similarity	0.7481	NPC177475
Intermediate Similarity	0.7467	NPC115144
Intermediate Similarity	0.7467	NPC277857
Intermediate Similarity	0.7465	NPC93882
Intermediate Similarity	0.7465	NPC130595
Intermediate Similarity	0.7464	NPC146886
Intermediate Similarity	0.7464	NPC20443
Intermediate Similarity	0.7464	NPC60517
Intermediate Similarity	0.7463	NPC63083
Intermediate Similarity	0.7463	NPC205502
Intermediate Similarity	0.7463	NPC470626
Intermediate Similarity	0.7462	NPC78918
Intermediate Similarity	0.7462	NPC139617
Intermediate Similarity	0.746	NPC38079
Intermediate Similarity	0.746	NPC108875
Intermediate Similarity	0.7447	NPC273295
Intermediate Similarity	0.7447	NPC285339
Intermediate Similarity	0.7447	NPC218856
Intermediate Similarity	0.7447	NPC226788
Intermediate Similarity	0.7447	NPC190629
Intermediate Similarity	0.7447	NPC166040
Intermediate Similarity	0.7447	NPC5851
Intermediate Similarity	0.7447	NPC3439
Intermediate Similarity	0.7447	NPC470258
Intermediate Similarity	0.7447	NPC222004
Intermediate Similarity	0.7447	NPC210623
Intermediate Similarity	0.7447	NPC86030
Intermediate Similarity	0.7447	NPC202582
Intermediate Similarity	0.7445	NPC209567
Intermediate Similarity	0.7445	NPC298486
Intermediate Similarity	0.7444	NPC81067
Intermediate Similarity	0.7444	NPC221049
Intermediate Similarity	0.7444	NPC9341
Intermediate Similarity	0.7442	NPC36108
Intermediate Similarity	0.7442	NPC246358
Intermediate Similarity	0.7442	NPC7097
Intermediate Similarity	0.7442	NPC233731
Intermediate Similarity	0.7442	NPC127326
Intermediate Similarity	0.7431	NPC264956
Intermediate Similarity	0.7429	NPC98745
Intermediate Similarity	0.7429	NPC251571
Intermediate Similarity	0.7426	NPC472596
Intermediate Similarity	0.7426	NPC204466
Intermediate Similarity	0.7424	NPC294941
Intermediate Similarity	0.7417	NPC471032
Intermediate Similarity	0.7417	NPC470935
Intermediate Similarity	0.7415	NPC275150
Intermediate Similarity	0.7413	NPC313737
Intermediate Similarity	0.7413	NPC2190
Intermediate Similarity	0.7413	NPC285078
Intermediate Similarity	0.7413	NPC6854
Intermediate Similarity	0.7413	NPC230219
Intermediate Similarity	0.741	NPC280767
Intermediate Similarity	0.741	NPC320242
Intermediate Similarity	0.741	NPC85830
Intermediate Similarity	0.7402	NPC470393
Intermediate Similarity	0.7394	NPC472338
Intermediate Similarity	0.7394	NPC326599
Intermediate Similarity	0.7394	NPC329595
Intermediate Similarity	0.7391	NPC244876
Intermediate Similarity	0.7391	NPC471693
Intermediate Similarity	0.7391	NPC21238
Intermediate Similarity	0.7391	NPC470887
Intermediate Similarity	0.7385	NPC46844
Intermediate Similarity	0.7379	NPC174754
Intermediate Similarity	0.7376	NPC184733
Intermediate Similarity	0.7376	NPC11258
Intermediate Similarity	0.7376	NPC21867
Intermediate Similarity	0.7376	NPC210674
Intermediate Similarity	0.7376	NPC282703
Intermediate Similarity	0.7376	NPC45774
Intermediate Similarity	0.7376	NPC129570

Drug Structure

NPD1726 OpenBabel08211701082D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.0000 3.0000 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 -3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.9945 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 1.7321 0.0000 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 0.8660 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 -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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.5000 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 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 12 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC002668
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9578243
ChEBI
CAS Number

Drug Properties

Molecular Weight	292.14
ALogP	-1.0348
MLogP	2.45
XLogP	3.633
HDA	2
HBD	2
Rotatable Bonds	9
TPSA	84.13
RO5 Violation	0