NPASS drugs

Drug Information

Drug ID:	NPD339
Drug Name:	Adenosine triphosphate
Molecular Formula:	C10H16N5O13P3
Canonical SMILES:	O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
Standard InCHI:	InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Standard InCHIKey:	ZKHQWZAMYRWXGA-KQYNXXCUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD339

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	526
0.1-0.2	21914
0.2-0.3	5321
0.3-0.4	2506
0.4-0.5	427
0.5-0.6	88
0.6-0.7	23
0.7-0.8	22
0.8-0.85	22
0.85-0.9	14
0.9-0.95	12
0.95-1	15

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	1.0	NPC174802
High Similarity	0.9929	NPC164952
High Similarity	0.9929	NPC130586
High Similarity	0.986	NPC226245
High Similarity	0.9787	NPC161224
High Similarity	0.9787	NPC211025
High Similarity	0.9787	NPC85689
High Similarity	0.9787	NPC185991
High Similarity	0.9718	NPC321814
High Similarity	0.965	NPC212551
High Similarity	0.965	NPC302778
High Similarity	0.9586	NPC316618
High Similarity	0.9574	NPC121222
High Similarity	0.9527	NPC323091
High Similarity	0.9517	NPC224076
High Similarity	0.9362	NPC156461
High Similarity	0.9362	NPC21448
High Similarity	0.9362	NPC107374
High Similarity	0.9296	NPC164665
High Similarity	0.9296	NPC189068
High Similarity	0.9231	NPC309832
High Similarity	0.9231	NPC269827
High Similarity	0.9231	NPC219313
High Similarity	0.922	NPC229974
High Similarity	0.9078	NPC209525
High Similarity	0.9078	NPC161659
High Similarity	0.9038	NPC326529
High Similarity	0.8981	NPC324198
High Similarity	0.8981	NPC319100
High Similarity	0.8981	NPC189261
High Similarity	0.8961	NPC321458
High Similarity	0.8961	NPC324033
High Similarity	0.8951	NPC314152
High Similarity	0.8944	NPC317821
High Similarity	0.8919	NPC472816
High Similarity	0.8903	NPC326082
High Similarity	0.8896	NPC261595
High Similarity	0.8808	NPC239737
High Similarity	0.8667	NPC207633
High Similarity	0.8611	NPC129756
High Similarity	0.8533	NPC150853
Intermediate Similarity	0.8467	NPC136349
Intermediate Similarity	0.8442	NPC311197
Intermediate Similarity	0.8442	NPC54320
Intermediate Similarity	0.8442	NPC313754
Intermediate Similarity	0.8421	NPC328479
Intermediate Similarity	0.8414	NPC30326
Intermediate Similarity	0.8389	NPC64705
Intermediate Similarity	0.8389	NPC232408
Intermediate Similarity	0.8377	NPC52238
Intermediate Similarity	0.8322	NPC177169
Intermediate Similarity	0.8322	NPC317746
Intermediate Similarity	0.8288	NPC33996
Intermediate Similarity	0.8276	NPC320818
Intermediate Similarity	0.8255	NPC211820
Intermediate Similarity	0.8255	NPC251233
Intermediate Similarity	0.8255	NPC318590
Intermediate Similarity	0.82	NPC89147
Intermediate Similarity	0.82	NPC274384
Intermediate Similarity	0.8153	NPC195140
Intermediate Similarity	0.8121	NPC186619
Intermediate Similarity	0.8052	NPC326694
Intermediate Similarity	0.8012	NPC324484
Intermediate Similarity	0.7975	NPC93365
Intermediate Similarity	0.7975	NPC290959
Intermediate Similarity	0.7963	NPC325906
Intermediate Similarity	0.7888	NPC14590
Intermediate Similarity	0.7785	NPC61198
Intermediate Similarity	0.7718	NPC262926
Intermediate Similarity	0.7679	NPC313897
Intermediate Similarity	0.761	NPC321052
Intermediate Similarity	0.7572	NPC24589
Intermediate Similarity	0.7543	NPC78941
Intermediate Similarity	0.7543	NPC282458
Intermediate Similarity	0.7533	NPC319221
Intermediate Similarity	0.7467	NPC324009
Intermediate Similarity	0.7372	NPC74306
Intermediate Similarity	0.7372	NPC315642
Intermediate Similarity	0.7247	NPC313514
Intermediate Similarity	0.7118	NPC33382
Intermediate Similarity	0.7076	NPC125659
Intermediate Similarity	0.7076	NPC168702
Intermediate Similarity	0.7059	NPC276373
Intermediate Similarity	0.7021	NPC5802
Intermediate Similarity	0.7015	NPC107160
Remote Similarity	0.6994	NPC222174
Remote Similarity	0.6984	NPC157821
Remote Similarity	0.6912	NPC21461
Remote Similarity	0.6882	NPC321393
Remote Similarity	0.6812	NPC158055
Remote Similarity	0.6779	NPC327579
Remote Similarity	0.6584	NPC250178
Remote Similarity	0.6582	NPC57279
Remote Similarity	0.6573	NPC476564
Remote Similarity	0.6561	NPC104011
Remote Similarity	0.6561	NPC246193
Remote Similarity	0.6479	NPC87981
Remote Similarity	0.6479	NPC174114
Remote Similarity	0.6452	NPC248007
Remote Similarity	0.6351	NPC312187
Remote Similarity	0.6351	NPC4837
Remote Similarity	0.6294	NPC103388
Remote Similarity	0.6274	NPC160666
Remote Similarity	0.6258	NPC139776
Remote Similarity	0.625	NPC287876
Remote Similarity	0.6207	NPC472834
Remote Similarity	0.6188	NPC14330
Remote Similarity	0.6122	NPC18335
Remote Similarity	0.5975	NPC109322
Remote Similarity	0.5936	NPC164845
Remote Similarity	0.5906	NPC217656
Remote Similarity	0.5897	NPC68938
Remote Similarity	0.5872	NPC89139
Remote Similarity	0.5858	NPC296437
Remote Similarity	0.5824	NPC470266
Remote Similarity	0.5813	NPC5707
Remote Similarity	0.5806	NPC313547
Remote Similarity	0.5771	NPC244700
Remote Similarity	0.5756	NPC476433
Remote Similarity	0.5756	NPC476528
Remote Similarity	0.5741	NPC180493
Remote Similarity	0.5723	NPC474986
Remote Similarity	0.5723	NPC476013
Remote Similarity	0.5723	NPC476520
Remote Similarity	0.5723	NPC476522
Remote Similarity	0.5722	NPC472833
Remote Similarity	0.5722	NPC265111
Remote Similarity	0.5714	NPC476408
Remote Similarity	0.5696	NPC189314
Remote Similarity	0.569	NPC476521
Remote Similarity	0.5677	NPC473585
Remote Similarity	0.5667	NPC476561
Remote Similarity	0.5628	NPC472832
Remote Similarity	0.5628	NPC18308

Drug Structure

NPD339 OpenBabel08201723122D 39 41 0 0 1 0 0 0 0 0999 V2000 0.5000 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3126 0.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7989 -2.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7989 -0.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 -3.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0388 -3.3660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0068 0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 -0.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0388 -2.3660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9579 0.8179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2637 1.1781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1047 -0.1091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3867 -1.2782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 -1.7782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 -4.6261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 -3.9538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 -2.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -5.1658 1.7961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7010 0.1488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4479 -5.3692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7614 -3.5471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 12 2 0 0 0 0 2 13 1 0 0 0 0 3 14 2 0 0 0 0 3 15 1 0 0 0 0 4 1 1 6 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 1 0 0 0 7 10 1 0 0 0 0 7 17 1 1 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 15 1 6 0 0 0 10 26 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 29 1 0 0 0 0 18 36 1 0 0 0 0 19 29 1 0 0 0 0 19 37 1 0 0 0 0 20 29 2 0 0 0 0 21 30 1 0 0 0 0 21 38 1 0 0 0 0 22 30 2 0 0 0 0 23 31 1 0 0 0 0 23 39 1 0 0 0 0 24 31 2 0 0 0 0 25 30 1 0 0 0 0 27 29 1 0 0 0 0 27 31 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000262; DNC008296; DIB010317
DrugBank	DB00171
ChEMBL	CHEMBL14249
IUPHAR/BPS
PharmaGKB	PA164743471
KEGG Drug	D08646
PubChem CID	5957
ChEBI	15422
CAS Number	56-65-5

Drug Properties

Molecular Weight	507.00
ALogP	-2.7745
MLogP	0.25
XLogP	-5.925
HDA	18
HBD	7
Rotatable Bonds	15
TPSA	308.56
RO5 Violation	2