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 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	151
0.1-0.2	18485
0.2-0.3	10184
0.3-0.4	1417
0.4-0.5	434
0.5-0.6	138
0.6-0.7	65
0.7-0.8	9
0.8-0.85	0
0.85-0.9	3
0.9-0.95	1
0.95-1	3

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	0.9683	NPC133183
High Similarity	0.9508	NPC226453
High Similarity	0.9508	NPC103130
High Similarity	0.9206	NPC327985
High Similarity	0.8871	NPC118429
High Similarity	0.8806	NPC328457
High Similarity	0.875	NPC278881
Intermediate Similarity	0.7302	NPC245768
Intermediate Similarity	0.7286	NPC325534
Intermediate Similarity	0.7213	NPC93081
Intermediate Similarity	0.7213	NPC140872
Intermediate Similarity	0.7143	NPC191774
Intermediate Similarity	0.7121	NPC278209
Intermediate Similarity	0.7015	NPC245346
Intermediate Similarity	0.7015	NPC11433
Intermediate Similarity	0.7015	NPC302003
Remote Similarity	0.6875	NPC202525
Remote Similarity	0.6818	NPC10915
Remote Similarity	0.6765	NPC189301
Remote Similarity	0.6765	NPC176164
Remote Similarity	0.6721	NPC327698
Remote Similarity	0.6721	NPC118459
Remote Similarity	0.6714	NPC322206
Remote Similarity	0.6667	NPC254541
Remote Similarity	0.6667	NPC320598
Remote Similarity	0.6562	NPC112890
Remote Similarity	0.6562	NPC316231
Remote Similarity	0.6562	NPC324825
Remote Similarity	0.6533	NPC322274
Remote Similarity	0.6471	NPC38463
Remote Similarity	0.6429	NPC276928
Remote Similarity	0.6429	NPC317143
Remote Similarity	0.6429	NPC327748
Remote Similarity	0.6429	NPC321468
Remote Similarity	0.6429	NPC321536
Remote Similarity	0.6429	NPC268927
Remote Similarity	0.6429	NPC64250
Remote Similarity	0.6429	NPC316826
Remote Similarity	0.6418	NPC183845
Remote Similarity	0.6418	NPC279661
Remote Similarity	0.641	NPC320221
Remote Similarity	0.64	NPC81647
Remote Similarity	0.6393	NPC276294
Remote Similarity	0.6377	NPC318260
Remote Similarity	0.6377	NPC317147
Remote Similarity	0.6351	NPC287693
Remote Similarity	0.6338	NPC327170
Remote Similarity	0.6338	NPC329564
Remote Similarity	0.6329	NPC327272
Remote Similarity	0.6322	NPC304454
Remote Similarity	0.6308	NPC43204
Remote Similarity	0.6308	NPC84636
Remote Similarity	0.6308	NPC245027
Remote Similarity	0.6308	NPC62045
Remote Similarity	0.6308	NPC226027
Remote Similarity	0.6308	NPC162620
Remote Similarity	0.6308	NPC174246
Remote Similarity	0.6269	NPC197087
Remote Similarity	0.6269	NPC190184
Remote Similarity	0.6267	NPC221764
Remote Similarity	0.6267	NPC78312
Remote Similarity	0.6267	NPC196359
Remote Similarity	0.6267	NPC135539
Remote Similarity	0.6232	NPC325985
Remote Similarity	0.618	NPC304455
Remote Similarity	0.6176	NPC60672
Remote Similarity	0.6176	NPC322091
Remote Similarity	0.6111	NPC143722
Remote Similarity	0.6104	NPC15864
Remote Similarity	0.6094	NPC195448
Remote Similarity	0.6087	NPC322573
Remote Similarity	0.6081	NPC315744
Remote Similarity	0.6066	NPC121517
Remote Similarity	0.6066	NPC326992
Remote Similarity	0.6066	NPC168375
Remote Similarity	0.6032	NPC198301
Remote Similarity	0.6032	NPC40511
Remote Similarity	0.6029	NPC8488
Remote Similarity	0.6029	NPC333075
Remote Similarity	0.6029	NPC274499
Remote Similarity	0.6	NPC101249
Remote Similarity	0.597	NPC273330
Remote Similarity	0.597	NPC137958
Remote Similarity	0.5942	NPC321118
Remote Similarity	0.5942	NPC316889
Remote Similarity	0.5938	NPC329263
Remote Similarity	0.589	NPC177191
Remote Similarity	0.5875	NPC315897
Remote Similarity	0.5873	NPC291186
Remote Similarity	0.5873	NPC167986
Remote Similarity	0.5857	NPC2801
Remote Similarity	0.5846	NPC297220
Remote Similarity	0.5821	NPC328378
Remote Similarity	0.5789	NPC174304
Remote Similarity	0.5789	NPC471257
Remote Similarity	0.5789	NPC3604
Remote Similarity	0.5789	NPC325597
Remote Similarity	0.5789	NPC160661
Remote Similarity	0.5783	NPC315780
Remote Similarity	0.5781	NPC325097
Remote Similarity	0.5781	NPC132307
Remote Similarity	0.5781	NPC323974
Remote Similarity	0.5781	NPC126925
Remote Similarity	0.5769	NPC319046
Remote Similarity	0.5769	NPC107224
Remote Similarity	0.5738	NPC270319
Remote Similarity	0.5696	NPC126779
Remote Similarity	0.5682	NPC199072
Remote Similarity	0.5676	NPC68974
Remote Similarity	0.5672	NPC153370
Remote Similarity	0.566	NPC259586
Remote Similarity	0.5658	NPC289691
Remote Similarity	0.5657	NPC471258
Remote Similarity	0.5652	NPC322946
Remote Similarity	0.5652	NPC200550
Remote Similarity	0.5652	NPC155156
Remote Similarity	0.5616	NPC190385
Remote Similarity	0.5607	NPC222481
Remote Similarity	0.5607	NPC470621
Remote Similarity	0.56	NPC314510
Remote Similarity	0.56	NPC273037

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
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