NPASS drugs

Drug Information

Drug ID:	NPD548
Drug Name:
Molecular Formula:	C11H15N5O3S
Canonical SMILES:	CSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
Standard InCHI:	InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Standard InCHIKey:	WUUGFSXJNOTRMR-IOSLPCCCSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD548

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	394
0.1-0.2	23416
0.2-0.3	4030
0.3-0.4	2448
0.4-0.5	405
0.5-0.6	81
0.6-0.7	39
0.7-0.8	32
0.8-0.85	16
0.85-0.9	16
0.9-0.95	11
0.95-1	2

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	NPC136349
High Similarity	0.9643	NPC328479
High Similarity	0.9444	NPC195140
High Similarity	0.9412	NPC317821
High Similarity	0.9078	NPC189068
High Similarity	0.9067	NPC325906
High Similarity	0.9014	NPC309832
High Similarity	0.9014	NPC219313
High Similarity	0.9007	NPC156461
High Similarity	0.9007	NPC107374
High Similarity	0.9007	NPC21448
High Similarity	0.9	NPC229974
High Similarity	0.9	NPC324484
High Similarity	0.8993	NPC161659
High Similarity	0.8993	NPC209525
High Similarity	0.8944	NPC164665
High Similarity	0.8881	NPC269827
High Similarity	0.8865	NPC314152
High Similarity	0.8786	NPC129756
High Similarity	0.8707	NPC472816
High Similarity	0.8639	NPC211025
High Similarity	0.8639	NPC185991
High Similarity	0.8639	NPC85689
High Similarity	0.8581	NPC321814
High Similarity	0.8562	NPC121222
High Similarity	0.8523	NPC212551
High Similarity	0.8523	NPC130586
High Similarity	0.8523	NPC302778
High Similarity	0.8523	NPC164952
Intermediate Similarity	0.8477	NPC316618
Intermediate Similarity	0.8477	NPC239737
Intermediate Similarity	0.8467	NPC174802
Intermediate Similarity	0.8451	NPC33996
Intermediate Similarity	0.8446	NPC150853
Intermediate Similarity	0.8411	NPC224076
Intermediate Similarity	0.8389	NPC161224
Intermediate Similarity	0.8355	NPC226245
Intermediate Similarity	0.8333	NPC207633
Intermediate Similarity	0.8313	NPC189261
Intermediate Similarity	0.817	NPC52238
Intermediate Similarity	0.8117	NPC311197
Intermediate Similarity	0.8117	NPC313754
Intermediate Similarity	0.8117	NPC54320
Intermediate Similarity	0.8089	NPC323091
Intermediate Similarity	0.8056	NPC320818
Intermediate Similarity	0.7888	NPC290959
Intermediate Similarity	0.7771	NPC93365
Intermediate Similarity	0.7764	NPC261595
Intermediate Similarity	0.7716	NPC324033
Intermediate Similarity	0.7716	NPC321458
Intermediate Similarity	0.7697	NPC326529
Intermediate Similarity	0.7669	NPC326082
Intermediate Similarity	0.7651	NPC324198
Intermediate Similarity	0.7651	NPC319100
Intermediate Similarity	0.75	NPC262926
Intermediate Similarity	0.745	NPC61198
Intermediate Similarity	0.7405	NPC321052
Intermediate Similarity	0.7384	NPC24589
Intermediate Similarity	0.7381	NPC313897
Intermediate Similarity	0.7356	NPC282458
Intermediate Similarity	0.7356	NPC78941
Intermediate Similarity	0.7347	NPC104011
Intermediate Similarity	0.7248	NPC324009
Intermediate Similarity	0.7237	NPC30326
Intermediate Similarity	0.7208	NPC186619
Intermediate Similarity	0.72	NPC319221
Intermediate Similarity	0.7179	NPC89147
Intermediate Similarity	0.7179	NPC274384
Intermediate Similarity	0.7115	NPC318590
Intermediate Similarity	0.7115	NPC211820
Intermediate Similarity	0.7115	NPC251233
Intermediate Similarity	0.707	NPC177169
Intermediate Similarity	0.707	NPC317746
Intermediate Similarity	0.7051	NPC315642
Intermediate Similarity	0.7051	NPC74306
Intermediate Similarity	0.7025	NPC64705
Intermediate Similarity	0.7025	NPC232408
Remote Similarity	0.6966	NPC313514
Remote Similarity	0.6957	NPC326694
Remote Similarity	0.6934	NPC476564
Remote Similarity	0.6908	NPC57279
Remote Similarity	0.6897	NPC327579
Remote Similarity	0.6882	NPC276373
Remote Similarity	0.6845	NPC5802
Remote Similarity	0.6838	NPC87981
Remote Similarity	0.6838	NPC174114
Remote Similarity	0.6824	NPC33382
Remote Similarity	0.6809	NPC157821
Remote Similarity	0.6784	NPC125659
Remote Similarity	0.6784	NPC168702
Remote Similarity	0.6779	NPC248007
Remote Similarity	0.6776	NPC246193
Remote Similarity	0.6705	NPC222174
Remote Similarity	0.6647	NPC14590
Remote Similarity	0.6588	NPC321393
Remote Similarity	0.6577	NPC139776
Remote Similarity	0.6573	NPC4837
Remote Similarity	0.6573	NPC312187
Remote Similarity	0.6452	NPC287876
Remote Similarity	0.6391	NPC472834
Remote Similarity	0.6387	NPC14330
Remote Similarity	0.6338	NPC18335
Remote Similarity	0.6275	NPC109322
Remote Similarity	0.6256	NPC250178
Remote Similarity	0.62	NPC189314
Remote Similarity	0.6099	NPC164845
Remote Similarity	0.6093	NPC68938
Remote Similarity	0.6084	NPC217656
Remote Similarity	0.6048	NPC89139
Remote Similarity	0.6048	NPC107160
Remote Similarity	0.6041	NPC103388
Remote Similarity	0.6038	NPC160666
Remote Similarity	0.6037	NPC296437
Remote Similarity	0.6	NPC470266
Remote Similarity	0.6	NPC313547
Remote Similarity	0.6	NPC5707
Remote Similarity	0.5972	NPC476561
Remote Similarity	0.5962	NPC21461
Remote Similarity	0.5953	NPC158055
Remote Similarity	0.5941	NPC244700
Remote Similarity	0.5928	NPC476528
Remote Similarity	0.5928	NPC476433
Remote Similarity	0.5924	NPC180493
Remote Similarity	0.5893	NPC476013
Remote Similarity	0.5893	NPC476522
Remote Similarity	0.5893	NPC474986
Remote Similarity	0.5893	NPC476520
Remote Similarity	0.5886	NPC472833
Remote Similarity	0.5882	NPC476408
Remote Similarity	0.5877	NPC150447
Remote Similarity	0.5873	NPC265111
Remote Similarity	0.5858	NPC476521
Remote Similarity	0.585	NPC119133
Remote Similarity	0.5829	NPC473585
Remote Similarity	0.5787	NPC472832
Remote Similarity	0.5787	NPC18308
Remote Similarity	0.5782	NPC476099
Remote Similarity	0.5689	NPC324815
Remote Similarity	0.5676	NPC476562
Remote Similarity	0.5621	NPC256849
Remote Similarity	0.5621	NPC41958
Remote Similarity	0.5619	NPC314774
Remote Similarity	0.5619	NPC315126
Remote Similarity	0.5616	NPC293163
Remote Similarity	0.5608	NPC59314
Remote Similarity	0.5608	NPC10466

Drug Structure

NPD548 OpenBabel08201723202D 24 26 0 0 1 0 0 0 0 0999 V2000 -2.9508 0.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -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 3.8601 0.4523 0.0000 C 0 0 0 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 0.4067 0.9135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7261 0.9523 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 2.1280 -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 -2.1160 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 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6418 -0.4307 0.0000 S 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 4.7261 1.9523 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 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 13 2 0 0 0 0 3 14 1 0 0 0 0 4 15 2 0 0 0 0 4 16 1 0 0 0 0 5 2 1 6 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 1 0 0 0 8 11 1 0 0 0 0 8 18 1 1 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 16 1 6 0 0 0 11 19 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003856
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	439176
ChEBI
CAS Number

Drug Properties

Molecular Weight	297.09
ALogP	-1.1259
MLogP	1.68
XLogP	-0.493
HDA	8
HBD	3
Rotatable Bonds	7
TPSA	144.61
RO5 Violation	0