NPASS drugs

Drug Information

Drug ID:	NPD546
Drug Name:
Molecular Formula:	C11H15N5O3
Canonical SMILES:	OC[C@H]1C[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
Standard InCHI:	InChI=1S/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1
Standard InCHIKey:	UGRNVLGKAGREKS-GCXDCGAKSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD546

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	322
0.1-0.2	18493
0.2-0.3	8273
0.3-0.4	2872
0.4-0.5	741
0.5-0.6	64
0.6-0.7	68
0.7-0.8	32
0.8-0.85	24
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	NPC93365
Intermediate Similarity	0.8456	NPC107374
Intermediate Similarity	0.8456	NPC21448
Intermediate Similarity	0.8456	NPC156461
Intermediate Similarity	0.8446	NPC229974
Intermediate Similarity	0.84	NPC189068
Intermediate Similarity	0.84	NPC164665
Intermediate Similarity	0.8344	NPC219313
Intermediate Similarity	0.8344	NPC269827
Intermediate Similarity	0.8344	NPC309832
Intermediate Similarity	0.8311	NPC161659
Intermediate Similarity	0.8311	NPC209525
Intermediate Similarity	0.8243	NPC129756
Intermediate Similarity	0.82	NPC314152
Intermediate Similarity	0.8188	NPC317821
Intermediate Similarity	0.8129	NPC185991
Intermediate Similarity	0.8129	NPC211025
Intermediate Similarity	0.8129	NPC85689
Intermediate Similarity	0.8077	NPC321814
Intermediate Similarity	0.8077	NPC472816
Intermediate Similarity	0.8054	NPC33996
Intermediate Similarity	0.8025	NPC164952
Intermediate Similarity	0.8025	NPC212551
Intermediate Similarity	0.8025	NPC130586
Intermediate Similarity	0.8025	NPC302778
Intermediate Similarity	0.7987	NPC239737
Intermediate Similarity	0.7975	NPC174802
Intermediate Similarity	0.7935	NPC121222
Intermediate Similarity	0.7925	NPC224076
Intermediate Similarity	0.7875	NPC226245
Intermediate Similarity	0.7875	NPC316618
Intermediate Similarity	0.7848	NPC207633
Intermediate Similarity	0.7798	NPC313897
Intermediate Similarity	0.7785	NPC161224
Intermediate Similarity	0.7771	NPC136349
Intermediate Similarity	0.7722	NPC150853
Intermediate Similarity	0.7654	NPC311197
Intermediate Similarity	0.7654	NPC54320
Intermediate Similarity	0.7654	NPC313754
Intermediate Similarity	0.7636	NPC323091
Intermediate Similarity	0.7625	NPC328479
Intermediate Similarity	0.7607	NPC195140
Intermediate Similarity	0.7593	NPC52238
Intermediate Similarity	0.756	NPC290959
Intermediate Similarity	0.7451	NPC320818
Intermediate Similarity	0.7442	NPC189261
Intermediate Similarity	0.7337	NPC261595
Intermediate Similarity	0.7294	NPC321458
Intermediate Similarity	0.7294	NPC324033
Intermediate Similarity	0.7283	NPC326529
Intermediate Similarity	0.7278	NPC324484
Intermediate Similarity	0.7241	NPC324198
Intermediate Similarity	0.7241	NPC319100
Intermediate Similarity	0.7235	NPC325906
Intermediate Similarity	0.7151	NPC326082
Intermediate Similarity	0.7006	NPC61198
Intermediate Similarity	0.7	NPC24589
Remote Similarity	0.6978	NPC282458
Remote Similarity	0.6978	NPC78941
Remote Similarity	0.6978	NPC313514
Remote Similarity	0.6943	NPC262926
Remote Similarity	0.6886	NPC321052
Remote Similarity	0.6813	NPC30326
Remote Similarity	0.6772	NPC319221
Remote Similarity	0.6768	NPC89147
Remote Similarity	0.6768	NPC274384
Remote Similarity	0.6709	NPC324009
Remote Similarity	0.6707	NPC211820
Remote Similarity	0.6707	NPC251233
Remote Similarity	0.6706	NPC472834
Remote Similarity	0.6687	NPC186619
Remote Similarity	0.6667	NPC177169
Remote Similarity	0.6648	NPC33382
Remote Similarity	0.6632	NPC276373
Remote Similarity	0.6627	NPC232408
Remote Similarity	0.6627	NPC64705
Remote Similarity	0.661	NPC125659
Remote Similarity	0.661	NPC168702
Remote Similarity	0.6606	NPC318590
Remote Similarity	0.6604	NPC57279
Remote Similarity	0.6598	NPC5802
Remote Similarity	0.6568	NPC326694
Remote Similarity	0.6566	NPC317746
Remote Similarity	0.6564	NPC157821
Remote Similarity	0.6545	NPC74306
Remote Similarity	0.6545	NPC315642
Remote Similarity	0.6536	NPC222174
Remote Similarity	0.6483	NPC476564
Remote Similarity	0.6478	NPC246193
Remote Similarity	0.6439	NPC250178
Remote Similarity	0.6393	NPC164845
Remote Similarity	0.6389	NPC87981
Remote Similarity	0.6389	NPC174114
Remote Similarity	0.6375	NPC104011
Remote Similarity	0.6369	NPC248007
Remote Similarity	0.6328	NPC321393
Remote Similarity	0.631	NPC217656
Remote Similarity	0.6292	NPC14590
Remote Similarity	0.6272	NPC89139
Remote Similarity	0.6267	NPC4837
Remote Similarity	0.6267	NPC312187
Remote Similarity	0.6265	NPC296437
Remote Similarity	0.6258	NPC327579
Remote Similarity	0.6228	NPC470266
Remote Similarity	0.6215	NPC160666
Remote Similarity	0.6178	NPC139776
Remote Similarity	0.6173	NPC287876
Remote Similarity	0.6163	NPC244700
Remote Similarity	0.6154	NPC476528
Remote Similarity	0.6154	NPC476433
Remote Similarity	0.615	NPC103388
Remote Similarity	0.6118	NPC476520
Remote Similarity	0.6118	NPC474986
Remote Similarity	0.6118	NPC476522
Remote Similarity	0.6118	NPC476013
Remote Similarity	0.6111	NPC14330
Remote Similarity	0.6105	NPC476408
Remote Similarity	0.6102	NPC472833
Remote Similarity	0.6082	NPC476521
Remote Similarity	0.6073	NPC265111
Remote Similarity	0.604	NPC18335
Remote Similarity	0.6032	NPC473585
Remote Similarity	0.6	NPC472832
Remote Similarity	0.6	NPC18308
Remote Similarity	0.6	NPC107160
Remote Similarity	0.5991	NPC21461
Remote Similarity	0.5982	NPC158055
Remote Similarity	0.5901	NPC109322
Remote Similarity	0.5823	NPC68938
Remote Similarity	0.5741	NPC5707
Remote Similarity	0.5732	NPC313547
Remote Similarity	0.5625	NPC189314

Drug Structure

NPD546 OpenBabel08201723202D 24 26 0 0 1 0 0 0 0 0999 V2000 -1.3849 -1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 -1.0169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6092 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 -0.0388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7213 0.4612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4752 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 -0.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 0.8090 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 -4.0267 -1.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5009 0.3680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6168 1.4557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 -0.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 0.8309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6958 -2.2953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3099 -0.2198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 1.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 17 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 8 1 0 0 0 0 6 1 1 6 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 1 0 0 0 9 19 1 1 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC008409
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	65269
ChEBI
CAS Number

Drug Properties

Molecular Weight	265.12
ALogP	-2.3077
MLogP	1.79
XLogP	-1.203
HDA	8
HBD	4
Rotatable Bonds	6
TPSA	130.31
RO5 Violation	0