NPASS drugs

Drug Information

Drug ID:	NPD9231
Drug Name:	Tilarginine Acetate
Molecular Formula:	C7H16N4O2.C2H4O2
Canonical SMILES:	CC(=O)O.CNC(=N)NCCC[C@@H](C(=O)O)N
Standard InCHI:	"InChI=1S/C7H16N4O2.C2H4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13;1-2(3)4/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11);1H3,(H,3,4)/t5-;/m0./s1"
Standard InCHIKey:	IKPNWIGTWUZCKM-JEDNCBNOSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9231

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	181792
0.1-0.2	28264
0.2-0.3	1365
0.3-0.4	261
0.4-0.5	31
0.5-0.6	13
0.6-0.7	4
0.7-0.8	6
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	4

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
High Similarity	1.0	NPC478501
High Similarity	1.0	NPC611659
High Similarity	0.9697	NPC38059
High Similarity	0.9697	NPC608429
Intermediate Similarity	0.7714	NPC226453
Intermediate Similarity	0.7714	NPC103130
Intermediate Similarity	0.7714	NPC211895
Intermediate Similarity	0.7714	NPC611844
Intermediate Similarity	0.7619	NPC479618
Intermediate Similarity	0.7619	NPC603984
Remote Similarity	0.6591	NPC588316
Remote Similarity	0.641	NPC278881
Remote Similarity	0.6316	NPC118429
Remote Similarity	0.6316	NPC120635
Remote Similarity	0.5714	NPC327985
Remote Similarity	0.5714	NPC142284
Remote Similarity	0.5714	NPC133183
Remote Similarity	0.5714	NPC603044
Remote Similarity	0.5652	NPC609170
Remote Similarity	0.5476	NPC53738
Remote Similarity	0.5429	NPC282102
Remote Similarity	0.5429	NPC292996
Remote Similarity	0.5217	NPC108358
Remote Similarity	0.5217	NPC331434
Remote Similarity	0.5217	NPC602198
Remote Similarity	0.5116	NPC478850
Remote Similarity	0.5116	NPC609636

Drug Structure

NPD9231 OpenBabel08211713262D 24 22 0 0 1 0 0 0 0 0999 V2000 7.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 11 1 0 0 0 0 5 3 1 6 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 24 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	188.13
ALogP	-2.0784
MLogP	1.57
XLogP	-2.461
HDA	6
HBD	5
Rotatable Bonds	10
TPSA	111.23
RO5 Violation	0