NPASS drugs

Drug Information

Drug ID:	NPD9045
Drug Name:	Tidiacic Arginine
Molecular Formula:	C6H14N4O2.C5H7NO4S
Canonical SMILES:	OC(=O)C1SCC(N1)C(=O)O.NC(=N)NCCC[C@@H](C(=O)O)N
Standard InCHI:	"InChI=1S/C6H14N4O2.C5H7NO4S/c7-4(5(11)12)2-1-3-10-6(8)9;7-4(8)2-1-11-3(6-2)5(9)10/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);2-3,6H,1H2,(H,7,8)(H,9,10)/t4-;/m0./s1"
Standard InCHIKey:	LUCWYYXUZVULSK-WCCKRBBISA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9045

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	167340
0.1-0.2	43093
0.2-0.3	1134
0.3-0.4	140
0.4-0.5	22
0.5-0.6	7
0.6-0.7	4
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6905	NPC226453
Remote Similarity	0.6905	NPC103130
Remote Similarity	0.6905	NPC211895
Remote Similarity	0.6905	NPC611844
Remote Similarity	0.587	NPC278881
Remote Similarity	0.5745	NPC38059
Remote Similarity	0.5745	NPC608429
Remote Similarity	0.5625	NPC478501
Remote Similarity	0.5625	NPC611659
Remote Similarity	0.5106	NPC118429
Remote Similarity	0.5106	NPC120635

Drug Structure

NPD9045 OpenBabel08211713152D 33 32 0 0 1 0 0 0 0 0999 V2000 7.9124 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0464 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7785 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1804 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1804 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5105 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3144 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5105 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3765 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6445 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0464 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3144 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0823 -4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 -4.5388 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5823 -3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4945 -5.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5823 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7733 -3.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.2433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 -6.2614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4483 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7163 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3913 -3.5878 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4483 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3144 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3765 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2426 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3765 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6445 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4483 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 -3.2788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3135 -7.0704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7163 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 10 1 0 0 0 0 4 2 1 6 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 31 1 0 0 0 0 20 32 1 0 0 0 0 22 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	174.11
ALogP	-2.1807
MLogP	1.46
XLogP	-2.924
HDA	6
HBD	5
Rotatable Bonds	9
TPSA	125.22
RO5 Violation	0