NPASS drugs

Drug Information

Drug ID:	NPD247
Drug Name:
Molecular Formula:	C10H13N4O8P
Canonical SMILES:	OC1C(O)C(OC1n1cnc2c1ncnc2O)COP(=O)(O)O
Standard InCHI:	InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)
Standard InCHIKey:	GRSZFWQUAKGDAV-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD247

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	795
0.1-0.2	21429
0.2-0.3	5705
0.3-0.4	2372
0.4-0.5	420
0.5-0.6	65
0.6-0.7	25
0.7-0.8	34
0.8-0.85	19
0.85-0.9	19
0.9-0.95	1
0.95-1	6

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	NPC261595
High Similarity	0.9934	NPC321458
High Similarity	0.9934	NPC324033
High Similarity	0.9533	NPC313754
High Similarity	0.9533	NPC54320
High Similarity	0.9533	NPC311197
High Similarity	0.9467	NPC52238
High Similarity	0.8954	NPC164952
High Similarity	0.8954	NPC130586
High Similarity	0.8947	NPC85689
High Similarity	0.8947	NPC185991
High Similarity	0.8947	NPC211025
High Similarity	0.8896	NPC174802
High Similarity	0.8889	NPC321814
High Similarity	0.8831	NPC302778
High Similarity	0.8831	NPC212551
High Similarity	0.8782	NPC316618
High Similarity	0.8782	NPC226245
High Similarity	0.875	NPC121222
High Similarity	0.8718	NPC224076
High Similarity	0.8701	NPC161224
High Similarity	0.8618	NPC164665
High Similarity	0.8553	NPC107374
High Similarity	0.8553	NPC156461
High Similarity	0.8553	NPC21448
High Similarity	0.8509	NPC323091
Intermediate Similarity	0.8497	NPC189068
Intermediate Similarity	0.8442	NPC269827
Intermediate Similarity	0.8442	NPC219313
Intermediate Similarity	0.8442	NPC309832
Intermediate Similarity	0.8421	NPC229974
Intermediate Similarity	0.8289	NPC161659
Intermediate Similarity	0.8289	NPC209525
Intermediate Similarity	0.8182	NPC314152
Intermediate Similarity	0.8176	NPC207633
Intermediate Similarity	0.8176	NPC472816
Intermediate Similarity	0.817	NPC317821
Intermediate Similarity	0.8166	NPC189261
Intermediate Similarity	0.8158	NPC30326
Intermediate Similarity	0.8107	NPC326529
Intermediate Similarity	0.8059	NPC319100
Intermediate Similarity	0.8059	NPC324198
Intermediate Similarity	0.805	NPC150853
Intermediate Similarity	0.8013	NPC251233
Intermediate Similarity	0.8013	NPC211820
Intermediate Similarity	0.7976	NPC326082
Intermediate Similarity	0.7975	NPC239737
Intermediate Similarity	0.7962	NPC274384
Intermediate Similarity	0.7962	NPC177169
Intermediate Similarity	0.7962	NPC89147
Intermediate Similarity	0.7911	NPC64705
Intermediate Similarity	0.7911	NPC232408
Intermediate Similarity	0.7898	NPC318590
Intermediate Similarity	0.7885	NPC186619
Intermediate Similarity	0.7871	NPC129756
Intermediate Similarity	0.7848	NPC317746
Intermediate Similarity	0.7764	NPC136349
Intermediate Similarity	0.7622	NPC328479
Intermediate Similarity	0.758	NPC33996
Intermediate Similarity	0.7564	NPC61198
Intermediate Similarity	0.7564	NPC320818
Intermediate Similarity	0.75	NPC262926
Intermediate Similarity	0.7483	NPC248007
Intermediate Similarity	0.7471	NPC14590
Intermediate Similarity	0.7436	NPC319221
Intermediate Similarity	0.7412	NPC321393
Intermediate Similarity	0.7396	NPC195140
Intermediate Similarity	0.7394	NPC326694
Intermediate Similarity	0.7372	NPC324009
Intermediate Similarity	0.7337	NPC93365
Intermediate Similarity	0.7285	NPC139776
Intermediate Similarity	0.7283	NPC324484
Intermediate Similarity	0.7257	NPC290959
Intermediate Similarity	0.7241	NPC325906
Intermediate Similarity	0.7073	NPC74306
Intermediate Similarity	0.7073	NPC315642
Intermediate Similarity	0.7025	NPC287876
Intermediate Similarity	0.7	NPC313897
Intermediate Similarity	0.7	NPC321052
Remote Similarity	0.6962	NPC14330
Remote Similarity	0.6919	NPC24589
Remote Similarity	0.6898	NPC78941
Remote Similarity	0.6898	NPC282458
Remote Similarity	0.6809	NPC313514
Remote Similarity	0.674	NPC222174
Remote Similarity	0.6685	NPC164845
Remote Similarity	0.6635	NPC107160
Remote Similarity	0.662	NPC21461
Remote Similarity	0.6618	NPC250178
Remote Similarity	0.6603	NPC327579
Remote Similarity	0.6583	NPC157821
Remote Similarity	0.6582	NPC5707
Remote Similarity	0.6575	NPC33382
Remote Similarity	0.6566	NPC276373
Remote Similarity	0.6538	NPC125659
Remote Similarity	0.6538	NPC168702
Remote Similarity	0.6533	NPC5802
Remote Similarity	0.6301	NPC158055
Remote Similarity	0.6228	NPC57279
Remote Similarity	0.6164	NPC160666
Remote Similarity	0.6108	NPC246193
Remote Similarity	0.6108	NPC104011
Remote Similarity	0.6098	NPC103388
Remote Similarity	0.6078	NPC476564
Remote Similarity	0.5886	NPC4837
Remote Similarity	0.5886	NPC312187
Remote Similarity	0.5882	NPC87981
Remote Similarity	0.5882	NPC174114
Remote Similarity	0.5679	NPC313547
Remote Similarity	0.5655	NPC109322
Remote Similarity	0.5645	NPC472834
Remote Similarity	0.5633	NPC119133

Drug Structure

NPD247 OpenBabel08201723122D 28 30 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 3 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 3 0 0 0 0 0 0 0 0 0 0.6636 3.3147 0.0000 C 0 0 3 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 -3.6762 3.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2024 2.8147 0.0000 C 0 0 3 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 -3.8841 2.1034 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 -4.4194 3.7507 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 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 -5.3704 3.4417 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 4 1 0 0 0 0 1 21 1 0 0 0 0 2 11 2 0 0 0 0 2 12 1 0 0 0 0 3 13 2 0 0 0 0 3 14 1 0 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 13 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 23 1 0 0 0 0 18 27 1 0 0 0 0 19 23 1 0 0 0 0 19 28 1 0 0 0 0 20 23 2 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002577
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	431963
ChEBI
CAS Number

Drug Properties

Molecular Weight	348.05
ALogP	-1.9253
MLogP	1.13
XLogP	-3.4
HDA	11
HBD	5
Rotatable Bonds	9
TPSA	190.09
RO5 Violation	1