NPASS drugs

Drug Information

Drug ID:	NPD1117
Drug Name:
Molecular Formula:	C13H20N4O3
Canonical SMILES:	O=c1n(CCCCC(O)(C)C)c(=O)c2c(n1C)[nH]cn2
Standard InCHI:	InChI=1S/C13H20N4O3/c1-13(2,20)6-4-5-7-17-11(18)9-10(15-8-14-9)16(3)12(17)19/h8,20H,4-7H2,1-3H3,(H,14,15)
Standard InCHIKey:	NWXULHNEYYFVMF-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1117

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	184
0.1-0.2	23288
0.2-0.3	3851
0.3-0.4	2629
0.4-0.5	719
0.5-0.6	155
0.6-0.7	48
0.7-0.8	13
0.8-0.85	3
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	0.8385	NPC252603
Intermediate Similarity	0.8077	NPC148385
Intermediate Similarity	0.803	NPC158847
Intermediate Similarity	0.7955	NPC278549
Intermediate Similarity	0.7868	NPC109322
Intermediate Similarity	0.7815	NPC321052
Intermediate Similarity	0.781	NPC180493
Intermediate Similarity	0.7786	NPC256849
Intermediate Similarity	0.7652	NPC303899
Intermediate Similarity	0.7463	NPC199790
Intermediate Similarity	0.7432	NPC167285
Intermediate Similarity	0.7432	NPC226184
Intermediate Similarity	0.7432	NPC76544
Intermediate Similarity	0.7368	NPC47936
Intermediate Similarity	0.7252	NPC476099
Intermediate Similarity	0.709	NPC75131
Remote Similarity	0.6992	NPC476562
Remote Similarity	0.6899	NPC326694
Remote Similarity	0.6842	NPC476561
Remote Similarity	0.6824	NPC246193
Remote Similarity	0.6643	NPC41958
Remote Similarity	0.6494	NPC320818
Remote Similarity	0.6424	NPC60537
Remote Similarity	0.6405	NPC57279
Remote Similarity	0.6343	NPC313897
Remote Similarity	0.6329	NPC161659
Remote Similarity	0.6329	NPC286696
Remote Similarity	0.6329	NPC209525
Remote Similarity	0.625	NPC239737
Remote Similarity	0.625	NPC229974
Remote Similarity	0.625	NPC314152
Remote Similarity	0.6235	NPC189068
Remote Similarity	0.6226	NPC185903
Remote Similarity	0.6226	NPC317821
Remote Similarity	0.6196	NPC309832
Remote Similarity	0.6196	NPC219313
Remote Similarity	0.6173	NPC21448
Remote Similarity	0.6173	NPC156461
Remote Similarity	0.6173	NPC107374
Remote Similarity	0.6154	NPC4837
Remote Similarity	0.6154	NPC312187
Remote Similarity	0.6154	NPC93365
Remote Similarity	0.6139	NPC18223
Remote Similarity	0.6139	NPC237812
Remote Similarity	0.6138	NPC313547
Remote Similarity	0.6135	NPC164665
Remote Similarity	0.6135	NPC327477
Remote Similarity	0.6129	NPC235501
Remote Similarity	0.6115	NPC262926
Remote Similarity	0.6101	NPC33996
Remote Similarity	0.6099	NPC119133
Remote Similarity	0.6098	NPC269827
Remote Similarity	0.6087	NPC293163
Remote Similarity	0.6076	NPC61198
Remote Similarity	0.6071	NPC59314
Remote Similarity	0.6062	NPC129756
Remote Similarity	0.6062	NPC210947
Remote Similarity	0.6061	NPC121222
Remote Similarity	0.6048	NPC161224
Remote Similarity	0.6036	NPC472834
Remote Similarity	0.6028	NPC18335
Remote Similarity	0.6027	NPC327613
Remote Similarity	0.6023	NPC290959
Remote Similarity	0.6	NPC325906
Remote Similarity	0.5974	NPC144223
Remote Similarity	0.5974	NPC180462
Remote Similarity	0.5962	NPC104011
Remote Similarity	0.5957	NPC201900
Remote Similarity	0.5952	NPC185991
Remote Similarity	0.5952	NPC211025
Remote Similarity	0.5952	NPC85689
Remote Similarity	0.5951	NPC8590
Remote Similarity	0.5951	NPC74306
Remote Similarity	0.5951	NPC315642
Remote Similarity	0.5943	NPC324484
Remote Similarity	0.5941	NPC174802
Remote Similarity	0.593	NPC195140
Remote Similarity	0.5928	NPC136349
Remote Similarity	0.5924	NPC25465
Remote Similarity	0.5917	NPC328479
Remote Similarity	0.5917	NPC472816
Remote Similarity	0.5917	NPC321814
Remote Similarity	0.5912	NPC126634
Remote Similarity	0.5912	NPC477119
Remote Similarity	0.589	NPC186619
Remote Similarity	0.5886	NPC324009
Remote Similarity	0.5882	NPC164952
Remote Similarity	0.5882	NPC302778
Remote Similarity	0.5882	NPC212551
Remote Similarity	0.5882	NPC130586
Remote Similarity	0.5879	NPC274384
Remote Similarity	0.5879	NPC317746
Remote Similarity	0.5879	NPC89147
Remote Similarity	0.5872	NPC226245
Remote Similarity	0.586	NPC287876
Remote Similarity	0.586	NPC477120
Remote Similarity	0.5849	NPC319221
Remote Similarity	0.5845	NPC10466
Remote Similarity	0.5844	NPC15566
Remote Similarity	0.5843	NPC64705
Remote Similarity	0.5843	NPC232408
Remote Similarity	0.5818	NPC211820
Remote Similarity	0.5818	NPC318590
Remote Similarity	0.5818	NPC251233
Remote Similarity	0.5814	NPC472833
Remote Similarity	0.5814	NPC224076
Remote Similarity	0.5806	NPC477118
Remote Similarity	0.5804	NPC476564
Remote Similarity	0.58	NPC68938
Remote Similarity	0.5796	NPC14330
Remote Similarity	0.5783	NPC177169
Remote Similarity	0.5783	NPC174020
Remote Similarity	0.578	NPC316618
Remote Similarity	0.5779	NPC71238
Remote Similarity	0.5745	NPC313514
Remote Similarity	0.5731	NPC207633
Remote Similarity	0.5725	NPC51000
Remote Similarity	0.5724	NPC327579
Remote Similarity	0.5723	NPC217656
Remote Similarity	0.5714	NPC472832
Remote Similarity	0.5714	NPC18308
Remote Similarity	0.5706	NPC323091
Remote Similarity	0.5706	NPC30326
Remote Similarity	0.5704	NPC174114
Remote Similarity	0.5704	NPC87981
Remote Similarity	0.5693	NPC54981
Remote Similarity	0.5683	NPC189261
Remote Similarity	0.5683	NPC164845
Remote Similarity	0.5655	NPC155498
Remote Similarity	0.5644	NPC470141
Remote Similarity	0.5632	NPC52238
Remote Similarity	0.5625	NPC470138
Remote Similarity	0.5614	NPC150853
Remote Similarity	0.56	NPC54320
Remote Similarity	0.56	NPC311197
Remote Similarity	0.56	NPC313754

Drug Structure

NPD1117 OpenBabel08201723592D 22 23 0 0 0 0 0 0 0 0999 V2000 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -1.1340 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 -1.7321 -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 -2.5981 -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 3.2709 0.5000 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 1.7321 1.0000 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 1.0000 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 2.6831 -0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 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 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 2.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 -2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 13 1 0 0 0 0 7 17 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 15 21 1 0 0 0 0 20 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011610
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	115359
ChEBI
CAS Number

Drug Properties

Molecular Weight	280.15
ALogP	-1.2443
MLogP	2.12
XLogP	0.378
HDA	7
HBD	2
Rotatable Bonds	9
TPSA	89.53
RO5 Violation	0