NPASS drugs

Drug Information

Drug ID:	NPD1128
Drug Name:	Xanthinol
Molecular Formula:	C13H21N5O4
Canonical SMILES:	OCCN(CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)O)C
Standard InCHI:	InChI=1S/C13H21N5O4/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2/h8-9,19-20H,4-7H2,1-3H3
Standard InCHIKey:	DSFGXPJYDCSWTA-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1128

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	370
0.1-0.2	24445
0.2-0.3	3525
0.3-0.4	2121
0.4-0.5	242
0.5-0.6	107
0.6-0.7	63
0.7-0.8	9
0.8-0.85	4
0.85-0.9	2
0.9-0.95	1
0.95-1	1

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	0.9658	NPC109322
High Similarity	0.925	NPC180493
High Similarity	0.8803	NPC256849
High Similarity	0.8644	NPC303899
Intermediate Similarity	0.8319	NPC47936
Intermediate Similarity	0.808	NPC252603
Intermediate Similarity	0.8028	NPC321052
Intermediate Similarity	0.8	NPC75131
Intermediate Similarity	0.7857	NPC158847
Intermediate Similarity	0.776	NPC148385
Intermediate Similarity	0.7638	NPC278549
Intermediate Similarity	0.7626	NPC167285
Intermediate Similarity	0.7626	NPC226184
Intermediate Similarity	0.7626	NPC76544
Intermediate Similarity	0.7279	NPC326694
Intermediate Similarity	0.7266	NPC199790
Intermediate Similarity	0.7154	NPC476561
Remote Similarity	0.6984	NPC119133
Remote Similarity	0.6905	NPC476099
Remote Similarity	0.6772	NPC476562
Remote Similarity	0.6736	NPC320818
Remote Similarity	0.6693	NPC10466
Remote Similarity	0.6667	NPC317821
Remote Similarity	0.6618	NPC327579
Remote Similarity	0.6599	NPC129756
Remote Similarity	0.6556	NPC189068
Remote Similarity	0.6513	NPC309832
Remote Similarity	0.6513	NPC219313
Remote Similarity	0.649	NPC107374
Remote Similarity	0.649	NPC156461
Remote Similarity	0.649	NPC21448
Remote Similarity	0.6467	NPC229974
Remote Similarity	0.6447	NPC164665
Remote Similarity	0.6419	NPC33996
Remote Similarity	0.6418	NPC41958
Remote Similarity	0.6405	NPC269827
Remote Similarity	0.6389	NPC246193
Remote Similarity	0.638	NPC325906
Remote Similarity	0.6333	NPC209525
Remote Similarity	0.6333	NPC161659
Remote Similarity	0.6323	NPC136349
Remote Similarity	0.6319	NPC324484
Remote Similarity	0.6276	NPC104011
Remote Similarity	0.626	NPC476564
Remote Similarity	0.625	NPC239737
Remote Similarity	0.625	NPC313547
Remote Similarity	0.625	NPC314152
Remote Similarity	0.6242	NPC85689
Remote Similarity	0.6242	NPC211025
Remote Similarity	0.6242	NPC185991
Remote Similarity	0.6226	NPC174802
Remote Similarity	0.6216	NPC262926
Remote Similarity	0.6205	NPC290959
Remote Similarity	0.6203	NPC321814
Remote Similarity	0.6203	NPC328479
Remote Similarity	0.6203	NPC207633
Remote Similarity	0.6203	NPC472816
Remote Similarity	0.619	NPC57279
Remote Similarity	0.6181	NPC144223
Remote Similarity	0.6178	NPC150853
Remote Similarity	0.6174	NPC61198
Remote Similarity	0.6164	NPC212551
Remote Similarity	0.6164	NPC164952
Remote Similarity	0.6164	NPC302778
Remote Similarity	0.6164	NPC130586
Remote Similarity	0.6154	NPC121222
Remote Similarity	0.6154	NPC174114
Remote Similarity	0.6154	NPC248007
Remote Similarity	0.6154	NPC87981
Remote Similarity	0.6149	NPC226245
Remote Similarity	0.6139	NPC161224
Remote Similarity	0.6111	NPC195140
Remote Similarity	0.6087	NPC224076
Remote Similarity	0.6087	NPC52238
Remote Similarity	0.6049	NPC313754
Remote Similarity	0.6049	NPC316618
Remote Similarity	0.6049	NPC54320
Remote Similarity	0.6049	NPC311197
Remote Similarity	0.6039	NPC74306
Remote Similarity	0.6039	NPC315642
Remote Similarity	0.5987	NPC30326
Remote Similarity	0.5974	NPC186619
Remote Similarity	0.5973	NPC324009
Remote Similarity	0.5964	NPC323091
Remote Similarity	0.5962	NPC274384
Remote Similarity	0.5962	NPC89147
Remote Similarity	0.5962	NPC317746
Remote Similarity	0.5951	NPC93365
Remote Similarity	0.5944	NPC139776
Remote Similarity	0.5933	NPC319221
Remote Similarity	0.5924	NPC64705
Remote Similarity	0.5924	NPC232408
Remote Similarity	0.5912	NPC4837
Remote Similarity	0.5912	NPC312187
Remote Similarity	0.5897	NPC318590
Remote Similarity	0.5897	NPC211820
Remote Similarity	0.5897	NPC251233
Remote Similarity	0.586	NPC177169
Remote Similarity	0.5844	NPC470139
Remote Similarity	0.5833	NPC293163
Remote Similarity	0.5821	NPC59314
Remote Similarity	0.5799	NPC261595
Remote Similarity	0.5765	NPC324033
Remote Similarity	0.5765	NPC321458
Remote Similarity	0.5752	NPC470140
Remote Similarity	0.5747	NPC189261
Remote Similarity	0.5746	NPC273327
Remote Similarity	0.5745	NPC63433
Remote Similarity	0.573	NPC24589
Remote Similarity	0.5722	NPC78941
Remote Similarity	0.5722	NPC282458
Remote Similarity	0.5714	NPC470141
Remote Similarity	0.5697	NPC472833
Remote Similarity	0.569	NPC326529
Remote Similarity	0.5662	NPC18335
Remote Similarity	0.5657	NPC324198
Remote Similarity	0.5657	NPC164845
Remote Similarity	0.5657	NPC319100
Remote Similarity	0.5641	NPC210947
Remote Similarity	0.564	NPC326082
Remote Similarity	0.5636	NPC60537
Remote Similarity	0.5629	NPC287876
Remote Similarity	0.56	NPC313897

Drug Structure

NPD1128 OpenBabel08201723592D 24 25 0 0 1 0 0 0 0 0999 V2000 5.9266 1.8838 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5665 3.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8973 4.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 2.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 1.2601 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 3.9703 1.4680 0.0000 C 0 0 3 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 2.6831 -1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2574 2.6270 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 2.6831 0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2063 5.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 0.7248 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 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1845 5.4801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3304 -0.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 8 14 2 0 0 0 0 8 18 1 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 21 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB09092
ChEMBL	CHEMBL1624126
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	94314
CAS Number	2530-97-4

Drug Properties

Molecular Weight	311.16
ALogP	-1.3425
MLogP	1.9
XLogP	-2.153
HDA	9
HBD	2
Rotatable Bonds	11
TPSA	102.14
RO5 Violation	0