NPASS drugs

Drug Information

Drug ID:	NPD536
Drug Name:
Molecular Formula:	C11H14N4O4
Canonical SMILES:	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1cc[nH]c2=N
Standard InCHI:	InChI=1S/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1
Standard InCHIKey:	DBZQFUNLCALWDY-PNHWDRBUSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD536

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	249
0.1-0.2	13088
0.2-0.3	12854
0.3-0.4	2901
0.4-0.5	1481
0.5-0.6	203
0.6-0.7	49
0.7-0.8	61
0.8-0.85	3
0.85-0.9	1
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	0.8652	NPC320818
Intermediate Similarity	0.8264	NPC61198
Intermediate Similarity	0.8194	NPC262926
Intermediate Similarity	0.8	NPC319221
Intermediate Similarity	0.7931	NPC324009
Intermediate Similarity	0.7881	NPC211820
Intermediate Similarity	0.7881	NPC251233
Intermediate Similarity	0.7867	NPC186619
Intermediate Similarity	0.7848	NPC239737
Intermediate Similarity	0.7829	NPC89147
Intermediate Similarity	0.7829	NPC107374
Intermediate Similarity	0.7829	NPC274384
Intermediate Similarity	0.7829	NPC156461
Intermediate Similarity	0.7829	NPC177169
Intermediate Similarity	0.7829	NPC21448
Intermediate Similarity	0.7815	NPC74306
Intermediate Similarity	0.7815	NPC315642
Intermediate Similarity	0.7778	NPC64705
Intermediate Similarity	0.7778	NPC232408
Intermediate Similarity	0.7778	NPC189068
Intermediate Similarity	0.7778	NPC164665
Intermediate Similarity	0.7763	NPC318590
Intermediate Similarity	0.7727	NPC309832
Intermediate Similarity	0.7727	NPC269827
Intermediate Similarity	0.7727	NPC219313
Intermediate Similarity	0.7712	NPC317746
Intermediate Similarity	0.7707	NPC207633
Intermediate Similarity	0.7697	NPC229974
Intermediate Similarity	0.7595	NPC321052
Intermediate Similarity	0.758	NPC150853
Intermediate Similarity	0.7566	NPC209525
Intermediate Similarity	0.7566	NPC161659
Intermediate Similarity	0.755	NPC30326
Intermediate Similarity	0.7532	NPC211025
Intermediate Similarity	0.7532	NPC85689
Intermediate Similarity	0.7532	NPC185991
Intermediate Similarity	0.7484	NPC472816
Intermediate Similarity	0.7484	NPC321814
Intermediate Similarity	0.7468	NPC314152
Intermediate Similarity	0.7451	NPC317821
Intermediate Similarity	0.7438	NPC302778
Intermediate Similarity	0.7438	NPC164952
Intermediate Similarity	0.7438	NPC130586
Intermediate Similarity	0.7438	NPC212551
Intermediate Similarity	0.7391	NPC174802
Intermediate Similarity	0.7365	NPC125659
Intermediate Similarity	0.7365	NPC168702
Intermediate Similarity	0.7346	NPC224076
Intermediate Similarity	0.7342	NPC121222
Intermediate Similarity	0.7301	NPC226245
Intermediate Similarity	0.7301	NPC316618
Intermediate Similarity	0.725	NPC326694
Intermediate Similarity	0.7232	NPC313514
Intermediate Similarity	0.7222	NPC327579
Intermediate Similarity	0.7205	NPC161224
Intermediate Similarity	0.7161	NPC129756
Intermediate Similarity	0.7126	NPC14590
Intermediate Similarity	0.7091	NPC311197
Intermediate Similarity	0.7091	NPC313754
Intermediate Similarity	0.7091	NPC54320
Intermediate Similarity	0.7083	NPC323091
Intermediate Similarity	0.7081	NPC136349
Intermediate Similarity	0.7055	NPC328479
Intermediate Similarity	0.703	NPC52238
Intermediate Similarity	0.7	NPC33382
Remote Similarity	0.6946	NPC195140
Remote Similarity	0.6879	NPC33996
Remote Similarity	0.6879	NPC222174
Remote Similarity	0.6818	NPC189261
Remote Similarity	0.6802	NPC261595
Remote Similarity	0.6763	NPC321458
Remote Similarity	0.6763	NPC324033
Remote Similarity	0.6761	NPC326529
Remote Similarity	0.6761	NPC313897
Remote Similarity	0.6744	NPC324484
Remote Similarity	0.6724	NPC290959
Remote Similarity	0.6723	NPC324198
Remote Similarity	0.6723	NPC319100
Remote Similarity	0.6705	NPC325906
Remote Similarity	0.6686	NPC93365
Remote Similarity	0.665	NPC250178
Remote Similarity	0.6629	NPC326082
Remote Similarity	0.6558	NPC180462
Remote Similarity	0.6505	NPC107160
Remote Similarity	0.6503	NPC8590
Remote Similarity	0.6416	NPC124276
Remote Similarity	0.6333	NPC21461
Remote Similarity	0.6325	NPC174020
Remote Similarity	0.6279	NPC60537
Remote Similarity	0.6276	NPC103388
Remote Similarity	0.6256	NPC160666
Remote Similarity	0.6244	NPC158055
Remote Similarity	0.6237	NPC24589
Remote Similarity	0.6223	NPC282458
Remote Similarity	0.6223	NPC78941
Remote Similarity	0.622	NPC210947
Remote Similarity	0.6185	NPC469975
Remote Similarity	0.6182	NPC185903
Remote Similarity	0.6102	NPC321393
Remote Similarity	0.6095	NPC327477
Remote Similarity	0.6095	NPC197068
Remote Similarity	0.6093	NPC327613
Remote Similarity	0.6093	NPC313547
Remote Similarity	0.6091	NPC276373
Remote Similarity	0.6087	NPC470138
Remote Similarity	0.6084	NPC286696
Remote Similarity	0.6074	NPC126634
Remote Similarity	0.6061	NPC5802
Remote Similarity	0.6037	NPC470140
Remote Similarity	0.603	NPC157821
Remote Similarity	0.6024	NPC470139
Remote Similarity	0.601	NPC201900
Remote Similarity	0.6	NPC18223
Remote Similarity	0.6	NPC237812
Remote Similarity	0.5988	NPC235501
Remote Similarity	0.5951	NPC57279
Remote Similarity	0.5948	NPC63433
Remote Similarity	0.5918	NPC59314
Remote Similarity	0.5913	NPC238945
Remote Similarity	0.5904	NPC470141
Remote Similarity	0.589	NPC25465
Remote Similarity	0.5872	NPC223223
Remote Similarity	0.5866	NPC138018
Remote Similarity	0.5864	NPC101676
Remote Similarity	0.585	NPC273327
Remote Similarity	0.5838	NPC233431
Remote Similarity	0.5838	NPC300139
Remote Similarity	0.5828	NPC243319
Remote Similarity	0.5817	NPC41958
Remote Similarity	0.5774	NPC62151
Remote Similarity	0.5756	NPC71238
Remote Similarity	0.5755	NPC190334
Remote Similarity	0.5755	NPC62927
Remote Similarity	0.5754	NPC120070
Remote Similarity	0.5752	NPC324815
Remote Similarity	0.575	NPC109322
Remote Similarity	0.5749	NPC54981
Remote Similarity	0.5733	NPC119133
Remote Similarity	0.5722	NPC527
Remote Similarity	0.5722	NPC144474
Remote Similarity	0.5722	NPC133782
Remote Similarity	0.5714	NPC314646
Remote Similarity	0.5714	NPC293163
Remote Similarity	0.5685	NPC313504
Remote Similarity	0.5683	NPC314774
Remote Similarity	0.5683	NPC315126
Remote Similarity	0.5678	NPC292361
Remote Similarity	0.5645	NPC319456
Remote Similarity	0.5638	NPC476561
Remote Similarity	0.5636	NPC246193
Remote Similarity	0.5625	NPC470142
Remote Similarity	0.5618	NPC282531
Remote Similarity	0.5618	NPC473646
Remote Similarity	0.5617	NPC15566
Remote Similarity	0.5616	NPC54537

Drug Structure

NPD536 OpenBabel08201723202D 24 26 0 0 1 0 0 0 0 0999 V2000 -2.1280 0.5477 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 1.6637 0.6386 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 -2.1280 -0.4523 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 -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 -2.7861 -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 0.0000 0.0000 0.0000 O 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 1.0477 0.0000 H 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 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 13 1 0 0 0 0 3 16 1 0 0 0 0 4 14 2 0 0 0 0 4 15 1 0 0 0 0 5 7 2 0 0 0 0 5 15 1 0 0 0 0 6 3 1 6 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 1 0 0 0 9 11 1 0 0 0 0 9 18 1 1 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 15 1 6 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 16 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	DIB011183
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23190
ChEBI
CAS Number

Drug Properties

Molecular Weight	266.10
ALogP	-2.059
MLogP	1.79
XLogP	-0.321
HDA	8
HBD	5
Rotatable Bonds	5
TPSA	123.62
RO5 Violation	0