NPASS drugs

Drug Information

Drug ID:	NPD231
Drug Name:
Molecular Formula:	C10H13BrN6O3
Canonical SMILES:	NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1nc(c2c1ncnc2N)Br
Standard InCHI:	InChI=1S/C10H13BrN6O3/c11-7-4-8(13)14-2-15-9(4)17(16-7)10-6(19)5(18)3(1-12)20-10/h2-3,5-6,10,18-19H,1,12H2,(H2,13,14,15)/t3-,5-,6-,10-/m1/s1
Standard InCHIKey:	LTTBFVDMHCIDPM-BHBWVORQSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD231

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	381
0.1-0.2	23327
0.2-0.3	4502
0.3-0.4	2313
0.4-0.5	250
0.5-0.6	41
0.6-0.7	47
0.7-0.8	28
0.8-0.85	1
0.85-0.9	0
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
Intermediate Similarity	0.8038	NPC321393
Intermediate Similarity	0.7451	NPC317821
Intermediate Similarity	0.7389	NPC309832
Intermediate Similarity	0.7375	NPC472816
Intermediate Similarity	0.7372	NPC156461
Intermediate Similarity	0.7372	NPC107374
Intermediate Similarity	0.7372	NPC21448
Intermediate Similarity	0.7355	NPC229974
Intermediate Similarity	0.7338	NPC161659
Intermediate Similarity	0.7338	NPC209525
Intermediate Similarity	0.7325	NPC164665
Intermediate Similarity	0.7325	NPC189068
Intermediate Similarity	0.7301	NPC239737
Intermediate Similarity	0.7278	NPC219313
Intermediate Similarity	0.7278	NPC269827
Intermediate Similarity	0.7244	NPC314152
Intermediate Similarity	0.7161	NPC129756
Intermediate Similarity	0.716	NPC328479
Intermediate Similarity	0.7099	NPC185991
Intermediate Similarity	0.7099	NPC85689
Intermediate Similarity	0.7099	NPC211025
Intermediate Similarity	0.7081	NPC136349
Intermediate Similarity	0.7055	NPC321814
Intermediate Similarity	0.7019	NPC121222
Intermediate Similarity	0.7012	NPC212551
Intermediate Similarity	0.7012	NPC130586
Intermediate Similarity	0.7012	NPC164952
Intermediate Similarity	0.7012	NPC302778
Intermediate Similarity	0.7	NPC33382
Remote Similarity	0.697	NPC174802
Remote Similarity	0.6959	NPC125659
Remote Similarity	0.6959	NPC168702
Remote Similarity	0.6946	NPC195140
Remote Similarity	0.6928	NPC224076
Remote Similarity	0.689	NPC161224
Remote Similarity	0.6886	NPC316618
Remote Similarity	0.6886	NPC226245
Remote Similarity	0.6879	NPC33996
Remote Similarity	0.6879	NPC222174
Remote Similarity	0.6848	NPC207633
Remote Similarity	0.6829	NPC150853
Remote Similarity	0.6744	NPC324484
Remote Similarity	0.6726	NPC52238
Remote Similarity	0.6724	NPC290959
Remote Similarity	0.6705	NPC325906
Remote Similarity	0.6686	NPC323091
Remote Similarity	0.6686	NPC54320
Remote Similarity	0.6686	NPC311197
Remote Similarity	0.6686	NPC313754
Remote Similarity	0.6646	NPC320818
Remote Similarity	0.6573	NPC313897
Remote Similarity	0.6491	NPC93365
Remote Similarity	0.6478	NPC321929
Remote Similarity	0.6444	NPC189261
Remote Similarity	0.642	NPC261595
Remote Similarity	0.6389	NPC326529
Remote Similarity	0.6384	NPC321458
Remote Similarity	0.6384	NPC324033
Remote Similarity	0.6354	NPC319100
Remote Similarity	0.6354	NPC324198
Remote Similarity	0.6348	NPC326082
Remote Similarity	0.6273	NPC262926
Remote Similarity	0.6235	NPC61198
Remote Similarity	0.6163	NPC321052
Remote Similarity	0.6138	NPC313514
Remote Similarity	0.6064	NPC24589
Remote Similarity	0.6061	NPC30326
Remote Similarity	0.6053	NPC282458
Remote Similarity	0.6053	NPC78941
Remote Similarity	0.6049	NPC324009
Remote Similarity	0.6048	NPC186619
Remote Similarity	0.6036	NPC89147
Remote Similarity	0.6036	NPC274384
Remote Similarity	0.6012	NPC74306
Remote Similarity	0.6012	NPC319221
Remote Similarity	0.6012	NPC315642
Remote Similarity	0.5976	NPC211820
Remote Similarity	0.5976	NPC318590
Remote Similarity	0.5976	NPC251233
Remote Similarity	0.5951	NPC57279
Remote Similarity	0.5941	NPC177169
Remote Similarity	0.5941	NPC317746
Remote Similarity	0.5906	NPC232408
Remote Similarity	0.5906	NPC64705
Remote Similarity	0.5871	NPC103388
Remote Similarity	0.5862	NPC326694
Remote Similarity	0.5821	NPC5802
Remote Similarity	0.5792	NPC157821
Remote Similarity	0.5771	NPC276373
Remote Similarity	0.5732	NPC246193
Remote Similarity	0.5628	NPC14590

Drug Structure

NPD231 OpenBabel08201723122D 26 28 0 0 1 0 0 0 0 0999 V2000 3.5009 0.3680 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 2.5873 -0.0388 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 2.3794 -1.0169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3849 -1.1215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4013 0.8090 0.0000 C 0 0 0 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 0.9781 -0.2079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0704 1.5522 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.3099 -0.2198 0.0000 N 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 -0.4067 0.9135 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 3.0485 -1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8849 -1.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 0.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2054 -1.2144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2234 0.1869 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 -4.2072 -0.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 -2.7111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 -2.8535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 14 2 0 0 0 0 2 15 1 0 0 0 0 3 1 1 6 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 1 0 0 0 6 10 1 0 0 0 0 6 19 1 1 0 0 0 7 11 1 0 0 0 0 7 16 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 17 1 0 0 0 0 10 17 1 6 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 16 17 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000702
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	132663
ChEBI
CAS Number

Drug Properties

Molecular Weight	344.02
ALogP	-1.8235
MLogP	1.46
XLogP	-1.375
HDA	9
HBD	4
Rotatable Bonds	7
TPSA	145.33
RO5 Violation	0