NPASS drugs

Drug Information

Drug ID:	NPD283
Drug Name:	Adenosine Phosphate
Molecular Formula:	C10H14N5O7P
Canonical SMILES:	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O
Standard InCHI:	InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Standard InCHIKey:	UDMBCSSLTHHNCD-KQYNXXCUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD283

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	599
0.1-0.2	22648
0.2-0.3	4579
0.3-0.4	2455
0.4-0.5	411
0.5-0.6	88
0.6-0.7	26
0.7-0.8	18
0.8-0.85	20
0.85-0.9	17
0.9-0.95	12
0.95-1	17

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	NPC211025
High Similarity	1.0	NPC85689
High Similarity	1.0	NPC185991
High Similarity	0.9928	NPC321814
High Similarity	0.9857	NPC302778
High Similarity	0.9857	NPC130586
High Similarity	0.9857	NPC164952
High Similarity	0.9857	NPC212551
High Similarity	0.9787	NPC174802
High Similarity	0.9783	NPC121222
High Similarity	0.9718	NPC224076
High Similarity	0.965	NPC226245
High Similarity	0.965	NPC316618
High Similarity	0.9574	NPC161224
High Similarity	0.9565	NPC156461
High Similarity	0.9565	NPC21448
High Similarity	0.9565	NPC107374
High Similarity	0.9496	NPC189068
High Similarity	0.9496	NPC164665
High Similarity	0.9429	NPC309832
High Similarity	0.9429	NPC219313
High Similarity	0.9429	NPC269827
High Similarity	0.942	NPC229974
High Similarity	0.9324	NPC323091
High Similarity	0.9275	NPC209525
High Similarity	0.9275	NPC161659
High Similarity	0.9143	NPC314152
High Similarity	0.9137	NPC317821
High Similarity	0.9103	NPC472816
High Similarity	0.8947	NPC261595
High Similarity	0.8889	NPC324033
High Similarity	0.8889	NPC321458
High Similarity	0.8859	NPC239737
High Similarity	0.8846	NPC326529
High Similarity	0.8844	NPC207633
High Similarity	0.8794	NPC129756
High Similarity	0.879	NPC324198
High Similarity	0.879	NPC189261
High Similarity	0.879	NPC319100
High Similarity	0.871	NPC326082
High Similarity	0.8707	NPC150853
High Similarity	0.8639	NPC136349
High Similarity	0.8609	NPC313754
High Similarity	0.8609	NPC311197
High Similarity	0.8609	NPC54320
High Similarity	0.8543	NPC52238
Intermediate Similarity	0.8467	NPC328479
Intermediate Similarity	0.8462	NPC30326
Intermediate Similarity	0.8462	NPC33996
Intermediate Similarity	0.8451	NPC320818
Intermediate Similarity	0.8367	NPC274384
Intermediate Similarity	0.8367	NPC89147
Intermediate Similarity	0.8299	NPC211820
Intermediate Similarity	0.8299	NPC251233
Intermediate Similarity	0.8288	NPC186619
Intermediate Similarity	0.8243	NPC177169
Intermediate Similarity	0.8194	NPC195140
Intermediate Similarity	0.8188	NPC232408
Intermediate Similarity	0.8188	NPC64705
Intermediate Similarity	0.8176	NPC318590
Intermediate Similarity	0.8129	NPC93365
Intermediate Similarity	0.8121	NPC317746
Intermediate Similarity	0.8092	NPC326694
Intermediate Similarity	0.805	NPC324484
Intermediate Similarity	0.8012	NPC290959
Intermediate Similarity	0.8	NPC325906
Intermediate Similarity	0.7945	NPC61198
Intermediate Similarity	0.7877	NPC262926
Intermediate Similarity	0.7756	NPC321052
Intermediate Similarity	0.7711	NPC313897
Intermediate Similarity	0.7702	NPC14590
Intermediate Similarity	0.7687	NPC319221
Intermediate Similarity	0.7619	NPC324009
Intermediate Similarity	0.75	NPC24589
Intermediate Similarity	0.7471	NPC282458
Intermediate Similarity	0.7471	NPC78941
Intermediate Similarity	0.7403	NPC315642
Intermediate Similarity	0.7403	NPC74306
Intermediate Similarity	0.7273	NPC313514
Intermediate Similarity	0.7246	NPC33382
Intermediate Similarity	0.7202	NPC168702
Intermediate Similarity	0.7202	NPC125659
Intermediate Similarity	0.7118	NPC222174
Intermediate Similarity	0.7006	NPC321393
Remote Similarity	0.6989	NPC276373
Remote Similarity	0.6952	NPC5802
Remote Similarity	0.6918	NPC327579
Remote Similarity	0.6915	NPC157821
Remote Similarity	0.6866	NPC107160
Remote Similarity	0.6765	NPC21461
Remote Similarity	0.6714	NPC476564
Remote Similarity	0.671	NPC57279
Remote Similarity	0.6688	NPC246193
Remote Similarity	0.6688	NPC104011
Remote Similarity	0.6667	NPC158055
Remote Similarity	0.6619	NPC174114
Remote Similarity	0.6619	NPC87981
Remote Similarity	0.66	NPC250178
Remote Similarity	0.6579	NPC248007
Remote Similarity	0.6483	NPC312187
Remote Similarity	0.6483	NPC4837
Remote Similarity	0.6392	NPC103388
Remote Similarity	0.6382	NPC139776
Remote Similarity	0.6369	NPC287876
Remote Similarity	0.6306	NPC14330
Remote Similarity	0.6286	NPC160666
Remote Similarity	0.625	NPC18335
Remote Similarity	0.6221	NPC472834
Remote Similarity	0.609	NPC109322
Remote Similarity	0.6013	NPC68938
Remote Similarity	0.5946	NPC164845
Remote Similarity	0.5924	NPC5707
Remote Similarity	0.5921	NPC313547
Remote Similarity	0.5917	NPC217656
Remote Similarity	0.5882	NPC89139
Remote Similarity	0.5868	NPC296437
Remote Similarity	0.5849	NPC180493
Remote Similarity	0.5833	NPC470266
Remote Similarity	0.5806	NPC189314
Remote Similarity	0.5782	NPC476561
Remote Similarity	0.578	NPC244700
Remote Similarity	0.5765	NPC476433
Remote Similarity	0.5765	NPC476528
Remote Similarity	0.5731	NPC474986
Remote Similarity	0.5731	NPC476520
Remote Similarity	0.5731	NPC476013
Remote Similarity	0.5731	NPC476522
Remote Similarity	0.573	NPC472833
Remote Similarity	0.5729	NPC265111
Remote Similarity	0.5723	NPC476408
Remote Similarity	0.5698	NPC476521
Remote Similarity	0.5684	NPC473585
Remote Similarity	0.5667	NPC119133
Remote Similarity	0.5635	NPC472832
Remote Similarity	0.5635	NPC18308
Remote Similarity	0.56	NPC476099

Drug Structure

NPD283 OpenBabel08201723122D 29 31 0 0 1 0 0 0 0 0999 V2000 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1410 1.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3239 4.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7251 3.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 2.6456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6636 3.3147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6762 3.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 2.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2024 2.8147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4194 3.7507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8841 2.1034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1899 1.7433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3184 4.3041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 3.2215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3849 2.8535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7681 4.3092 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 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 1.8366 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 -5.3704 3.4417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2114 4.7289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6939 3.8046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6817 4.7160 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 21 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 1 0 0 0 4 6 1 0 0 0 0 4 22 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 6 0 0 0 7 10 1 0 0 0 0 7 17 1 6 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 1 0 0 0 10 22 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 23 1 0 0 0 0 18 28 1 0 0 0 0 19 23 1 0 0 0 0 19 29 1 0 0 0 0 20 23 2 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001319
DrugBank	DB00131
ChEMBL	CHEMBL752
IUPHAR/BPS
PharmaGKB	PA164744376
KEGG Drug	D02769
PubChem CID	6083
ChEBI	16027
CAS Number	61-19-8

Drug Properties

Molecular Weight	347.06
ALogP	-2.2149
MLogP	1.13
XLogP	-3.467
HDA	12
HBD	5
Rotatable Bonds	9
TPSA	195.88
RO5 Violation	1