NPASS drugs

Drug Information

Drug ID:	NPD2647
Drug Name:	Binodenoson
Molecular Formula:	C17H25N7O4
Canonical SMILES:	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N/N=C/C1CCCCC1)nc2N
Standard InCHI:	InChI=1S/C17H25N7O4/c18-14-11-15(22-17(21-14)23-20-6-9-4-2-1-3-5-9)24(8-19-11)16-13(27)12(26)10(7-25)28-16/h6,8-10,12-13,16,25-27H,1-5,7H2,(H3,18,21,22,23)/b20-6+/t10-,12-,13-,16-/m1/s1
Standard InCHIKey:	XJFMHMFFBSOEPR-DNZQAUTHSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2647

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	293
0.1-0.2	11754
0.2-0.3	14533
0.3-0.4	2993
0.4-0.5	1102
0.5-0.6	94
0.6-0.7	44
0.7-0.8	40
0.8-0.85	28
0.85-0.9	9
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
High Similarity	0.8742	NPC21448
High Similarity	0.8742	NPC107374
High Similarity	0.8742	NPC156461
High Similarity	0.8684	NPC189068
High Similarity	0.8684	NPC164665
High Similarity	0.8627	NPC309832
High Similarity	0.8627	NPC269827
High Similarity	0.8627	NPC219313
High Similarity	0.8609	NPC229974
Intermediate Similarity	0.8477	NPC209525
Intermediate Similarity	0.8477	NPC161659
Intermediate Similarity	0.8418	NPC302778
Intermediate Similarity	0.8418	NPC212551
Intermediate Similarity	0.8411	NPC129756
Intermediate Similarity	0.8408	NPC211025
Intermediate Similarity	0.8408	NPC185991
Intermediate Similarity	0.8408	NPC85689
Intermediate Similarity	0.8375	NPC239737
Intermediate Similarity	0.8366	NPC314152
Intermediate Similarity	0.8365	NPC174802
Intermediate Similarity	0.8355	NPC317821
Intermediate Similarity	0.8354	NPC321814
Intermediate Similarity	0.8354	NPC207633
Intermediate Similarity	0.8354	NPC472816
Intermediate Similarity	0.8313	NPC224076
Intermediate Similarity	0.8302	NPC164952
Intermediate Similarity	0.8302	NPC130586
Intermediate Similarity	0.8261	NPC226245
Intermediate Similarity	0.8217	NPC121222
Intermediate Similarity	0.8176	NPC161224
Intermediate Similarity	0.8166	NPC313897
Intermediate Similarity	0.8148	NPC93365
Intermediate Similarity	0.8148	NPC316618
Intermediate Similarity	0.8105	NPC33996
Intermediate Similarity	0.8012	NPC189261
Intermediate Similarity	0.8012	NPC323091
Intermediate Similarity	0.8	NPC150853
Intermediate Similarity	0.7937	NPC136349
Intermediate Similarity	0.7927	NPC311197
Intermediate Similarity	0.7927	NPC313754
Intermediate Similarity	0.7927	NPC54320
Intermediate Similarity	0.7901	NPC328479
Intermediate Similarity	0.7866	NPC52238
Intermediate Similarity	0.7849	NPC326529
Intermediate Similarity	0.7803	NPC319100
Intermediate Similarity	0.7803	NPC324198
Intermediate Similarity	0.7771	NPC195140
Intermediate Similarity	0.7742	NPC320818
Intermediate Similarity	0.7719	NPC326082
Intermediate Similarity	0.7719	NPC290959
Intermediate Similarity	0.7602	NPC261595
Intermediate Similarity	0.7558	NPC324033
Intermediate Similarity	0.7558	NPC321458
Intermediate Similarity	0.7544	NPC324484
Intermediate Similarity	0.75	NPC325906
Intermediate Similarity	0.7444	NPC24589
Intermediate Similarity	0.7418	NPC282458
Intermediate Similarity	0.7418	NPC78941
Intermediate Similarity	0.7322	NPC313514
Intermediate Similarity	0.7296	NPC61198
Intermediate Similarity	0.7233	NPC262926
Intermediate Similarity	0.716	NPC321052
Intermediate Similarity	0.7152	NPC274384
Intermediate Similarity	0.7152	NPC89147
Intermediate Similarity	0.7099	NPC30326
Intermediate Similarity	0.7069	NPC321393
Intermediate Similarity	0.7063	NPC319221
Intermediate Similarity	0.7062	NPC125659
Intermediate Similarity	0.7062	NPC168702
Intermediate Similarity	0.7047	NPC276373
Intermediate Similarity	0.703	NPC74306
Intermediate Similarity	0.703	NPC315642
Intermediate Similarity	0.701	NPC5802
Intermediate Similarity	0.7006	NPC232408
Intermediate Similarity	0.7006	NPC64705
Intermediate Similarity	0.7006	NPC33382
Intermediate Similarity	0.7	NPC324009
Remote Similarity	0.6995	NPC250178
Remote Similarity	0.6988	NPC251233
Remote Similarity	0.6988	NPC211820
Remote Similarity	0.6974	NPC157821
Remote Similarity	0.697	NPC186619
Remote Similarity	0.6946	NPC177169
Remote Similarity	0.6946	NPC317746
Remote Similarity	0.6889	NPC222174
Remote Similarity	0.6886	NPC318590
Remote Similarity	0.6842	NPC326694
Remote Similarity	0.6836	NPC14590
Remote Similarity	0.6745	NPC160666
Remote Similarity	0.6686	NPC472834
Remote Similarity	0.6633	NPC103388
Remote Similarity	0.6604	NPC107160
Remote Similarity	0.6574	NPC158055
Remote Similarity	0.6491	NPC217656
Remote Similarity	0.6471	NPC164845
Remote Similarity	0.6453	NPC89139
Remote Similarity	0.645	NPC296437
Remote Similarity	0.6368	NPC473585
Remote Similarity	0.6359	NPC21461
Remote Similarity	0.6352	NPC327579
Remote Similarity	0.6343	NPC244700
Remote Similarity	0.6337	NPC476433
Remote Similarity	0.6337	NPC476528
Remote Similarity	0.6321	NPC265111
Remote Similarity	0.6316	NPC470266
Remote Similarity	0.6301	NPC476522
Remote Similarity	0.6301	NPC476013
Remote Similarity	0.6301	NPC474986
Remote Similarity	0.6287	NPC57279
Remote Similarity	0.6286	NPC476408
Remote Similarity	0.6264	NPC476521
Remote Similarity	0.6207	NPC476520
Remote Similarity	0.6188	NPC472833
Remote Similarity	0.6175	NPC472832
Remote Similarity	0.6175	NPC18308
Remote Similarity	0.6168	NPC104011
Remote Similarity	0.6168	NPC246193
Remote Similarity	0.6144	NPC476564
Remote Similarity	0.6061	NPC248007
Remote Similarity	0.6053	NPC174114
Remote Similarity	0.6053	NPC87981
Remote Similarity	0.5949	NPC4837
Remote Similarity	0.5949	NPC312187
Remote Similarity	0.5882	NPC287876
Remote Similarity	0.5879	NPC139776
Remote Similarity	0.5824	NPC14330
Remote Similarity	0.5774	NPC150447
Remote Similarity	0.5732	NPC68938
Remote Similarity	0.5732	NPC18335
Remote Similarity	0.566	NPC314774
Remote Similarity	0.566	NPC315126
Remote Similarity	0.5621	NPC109322

Drug Structure

NPD2647 OpenBabel08211702172D 34 37 0 0 1 0 0 0 0 0999 V2000 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 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 -1.9746 -3.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9965 -3.0303 0.0000 C 0 0 2 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 -0.2533 -3.6994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6127 -3.1994 0.0000 C 0 0 2 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 0.4048 -2.2213 0.0000 C 0 0 2 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 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -0.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 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 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -1.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2836 -4.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3578 -4.6940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5263 -3.6062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5897 -2.1168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6145 -4.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 -5.2817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6308 -4.6007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 9 1 0 0 0 0 6 9 1 0 0 0 0 6 20 2 0 0 0 0 7 25 1 0 0 0 0 8 19 2 0 0 0 0 8 24 1 0 0 0 0 10 7 1 1 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 6 0 0 0 13 16 1 0 0 0 0 13 27 1 6 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 15 24 1 0 0 0 0 16 24 1 1 0 0 0 16 28 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 20 23 1 0 0 0 0 23 31 1 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001763
DrugBank	DB04853
ChEMBL	CHEMBL1950554
IUPHAR/BPS
PharmaGKB
KEGG Drug	D03120
PubChem CID	9576912
ChEBI
CAS Number	144348-08-3

Drug Properties

Molecular Weight	391.20
ALogP	-3.2312
MLogP	2.12
XLogP	1.526
HDA	11
HBD	5
Rotatable Bonds	9
TPSA	163.93
RO5 Violation	1