NPASS drugs

Drug Information

Drug ID:	NPD220
Drug Name:
Molecular Formula:	C10H12N4O5
Canonical SMILES:	OC[C@H]1OC([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2O
Standard InCHI:	InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10?/m1/s1
Standard InCHIKey:	UGQMRVRMYYASKQ-VTHZCTBJSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD220

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	677
0.1-0.2	20744
0.2-0.3	6247
0.3-0.4	2525
0.4-0.5	515
0.5-0.6	75
0.6-0.7	23
0.7-0.8	43
0.8-0.85	15
0.85-0.9	18
0.9-0.95	3
0.95-1	5

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	NPC311197
High Similarity	1.0	NPC313754
High Similarity	1.0	NPC54320
High Similarity	0.993	NPC52238
High Similarity	0.9533	NPC261595
High Similarity	0.947	NPC321458
High Similarity	0.947	NPC324033
High Similarity	0.9034	NPC164665
High Similarity	0.8966	NPC107374
High Similarity	0.8966	NPC21448
High Similarity	0.8966	NPC156461
High Similarity	0.8904	NPC189068
High Similarity	0.8844	NPC219313
High Similarity	0.8844	NPC269827
High Similarity	0.8844	NPC309832
High Similarity	0.8828	NPC229974
High Similarity	0.869	NPC161659
High Similarity	0.869	NPC209525
High Similarity	0.8609	NPC85689
High Similarity	0.8609	NPC211025
High Similarity	0.8609	NPC185991
High Similarity	0.8571	NPC314152
High Similarity	0.8562	NPC317821
High Similarity	0.8553	NPC472816
High Similarity	0.8553	NPC207633
High Similarity	0.8553	NPC321814
Intermediate Similarity	0.8497	NPC212551
Intermediate Similarity	0.8497	NPC130586
Intermediate Similarity	0.8497	NPC164952
Intermediate Similarity	0.8497	NPC302778
Intermediate Similarity	0.8442	NPC174802
Intermediate Similarity	0.8421	NPC150853
Intermediate Similarity	0.8411	NPC121222
Intermediate Similarity	0.8387	NPC224076
Intermediate Similarity	0.8333	NPC239737
Intermediate Similarity	0.8333	NPC316618
Intermediate Similarity	0.8333	NPC226245
Intermediate Similarity	0.8247	NPC161224
Intermediate Similarity	0.8243	NPC129756
Intermediate Similarity	0.8117	NPC136349
Intermediate Similarity	0.8075	NPC323091
Intermediate Similarity	0.7962	NPC328479
Intermediate Similarity	0.7933	NPC33996
Intermediate Similarity	0.7919	NPC320818
Intermediate Similarity	0.7919	NPC61198
Intermediate Similarity	0.7852	NPC262926
Intermediate Similarity	0.7847	NPC248007
Intermediate Similarity	0.7785	NPC319221
Intermediate Similarity	0.7751	NPC189261
Intermediate Similarity	0.773	NPC321393
Intermediate Similarity	0.7718	NPC324009
Intermediate Similarity	0.7716	NPC195140
Intermediate Similarity	0.7697	NPC30326
Intermediate Similarity	0.7692	NPC326529
Intermediate Similarity	0.7654	NPC93365
Intermediate Similarity	0.7647	NPC319100
Intermediate Similarity	0.7647	NPC324198
Intermediate Similarity	0.7639	NPC139776
Intermediate Similarity	0.7628	NPC89147
Intermediate Similarity	0.7628	NPC274384
Intermediate Similarity	0.759	NPC324484
Intermediate Similarity	0.7564	NPC251233
Intermediate Similarity	0.7564	NPC211820
Intermediate Similarity	0.756	NPC326082
Intermediate Similarity	0.756	NPC290959
Intermediate Similarity	0.7548	NPC186619
Intermediate Similarity	0.7545	NPC325906
Intermediate Similarity	0.7516	NPC177169
Intermediate Similarity	0.7468	NPC232408
Intermediate Similarity	0.7468	NPC64705
Intermediate Similarity	0.7452	NPC318590
Intermediate Similarity	0.7405	NPC317746
Intermediate Similarity	0.7389	NPC74306
Intermediate Similarity	0.7389	NPC315642
Intermediate Similarity	0.7351	NPC287876
Intermediate Similarity	0.7301	NPC321052
Intermediate Similarity	0.7285	NPC14330
Intermediate Similarity	0.7283	NPC313897
Intermediate Similarity	0.7095	NPC24589
Intermediate Similarity	0.7072	NPC313514
Intermediate Similarity	0.7072	NPC282458
Intermediate Similarity	0.7072	NPC78941
Intermediate Similarity	0.7059	NPC14590
Intermediate Similarity	0.7011	NPC222174
Remote Similarity	0.697	NPC326694
Remote Similarity	0.6949	NPC164845
Remote Similarity	0.6913	NPC327579
Remote Similarity	0.6887	NPC5707
Remote Similarity	0.685	NPC250178
Remote Similarity	0.6839	NPC33382
Remote Similarity	0.68	NPC168702
Remote Similarity	0.68	NPC125659
Remote Similarity	0.6736	NPC157821
Remote Similarity	0.6719	NPC276373
Remote Similarity	0.6684	NPC5802
Remote Similarity	0.65	NPC57279
Remote Similarity	0.6375	NPC104011
Remote Similarity	0.6375	NPC246193
Remote Similarity	0.637	NPC476564
Remote Similarity	0.6368	NPC160666
Remote Similarity	0.6313	NPC103388
Remote Similarity	0.6303	NPC107160
Remote Similarity	0.6291	NPC21461
Remote Similarity	0.6164	NPC174114
Remote Similarity	0.6164	NPC87981
Remote Similarity	0.6159	NPC312187
Remote Similarity	0.6159	NPC4837
Remote Similarity	0.5982	NPC158055
Remote Similarity	0.5935	NPC313547
Remote Similarity	0.5901	NPC109322
Remote Similarity	0.5894	NPC119133
Remote Similarity	0.5866	NPC472834
Remote Similarity	0.5844	NPC329046
Remote Similarity	0.5828	NPC18335
Remote Similarity	0.5762	NPC10466
Remote Similarity	0.5714	NPC89139
Remote Similarity	0.5671	NPC180493
Remote Similarity	0.5625	NPC68938
Remote Similarity	0.5625	NPC240084

Drug Structure

NPD220 OpenBabel08201723122D 23 25 0 0 1 0 0 0 0 0999 V2000 1.6637 0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9941 1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7916 -2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -0.1045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9941 -0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -1.0827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3364 -1.5827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1280 -0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8601 -0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -0.9135 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1280 0.5477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8601 0.5477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7861 -1.9305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 -1.1215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 0.4307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 -1.4894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 -2.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7261 -0.9523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 -0.5204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2205 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0409 -3.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5921 -0.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 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 1 1 6 0 0 0 4 6 1 0 0 0 0 4 19 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 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 14 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000136
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6708742
ChEBI
CAS Number

Drug Properties

Molecular Weight	268.08
ALogP	-1.9895
MLogP	1.57
XLogP	-1.742
HDA	8
HBD	4
Rotatable Bonds	6
TPSA	133.75
RO5 Violation	0