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 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	366
0.1-0.2	20804
0.2-0.3	7948
0.3-0.4	1198
0.4-0.5	355
0.5-0.6	136
0.6-0.7	66
0.7-0.8	10
0.8-0.85	0
0.85-0.9	2
0.9-0.95	2
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	1.0	NPC103130
High Similarity	1.0	NPC226453
High Similarity	0.9667	NPC327985
High Similarity	0.9322	NPC118429
High Similarity	0.9206	NPC133183
High Similarity	0.8923	NPC328457
High Similarity	0.8871	NPC278881
Intermediate Similarity	0.7667	NPC245768
Intermediate Similarity	0.7612	NPC325534
Intermediate Similarity	0.7586	NPC93081
Intermediate Similarity	0.7586	NPC140872
Intermediate Similarity	0.7344	NPC245346
Intermediate Similarity	0.7344	NPC302003
Intermediate Similarity	0.7344	NPC11433
Intermediate Similarity	0.7213	NPC202525
Intermediate Similarity	0.7143	NPC10915
Intermediate Similarity	0.7015	NPC322206
Remote Similarity	0.6974	NPC191774
Remote Similarity	0.6923	NPC278209
Remote Similarity	0.6885	NPC324825
Remote Similarity	0.6885	NPC112890
Remote Similarity	0.6885	NPC316231
Remote Similarity	0.678	NPC327698
Remote Similarity	0.678	NPC118459
Remote Similarity	0.6724	NPC276294
Remote Similarity	0.6719	NPC183845
Remote Similarity	0.6719	NPC279661
Remote Similarity	0.6716	NPC320598
Remote Similarity	0.6716	NPC268927
Remote Similarity	0.6716	NPC276928
Remote Similarity	0.6716	NPC64250
Remote Similarity	0.662	NPC287693
Remote Similarity	0.6575	NPC322274
Remote Similarity	0.6567	NPC176164
Remote Similarity	0.6567	NPC189301
Remote Similarity	0.6562	NPC190184
Remote Similarity	0.6562	NPC197087
Remote Similarity	0.6528	NPC135539
Remote Similarity	0.6528	NPC221764
Remote Similarity	0.6528	NPC196359
Remote Similarity	0.6528	NPC78312
Remote Similarity	0.6515	NPC38463
Remote Similarity	0.6515	NPC325985
Remote Similarity	0.6471	NPC254541
Remote Similarity	0.6471	NPC321536
Remote Similarity	0.6462	NPC60672
Remote Similarity	0.6462	NPC322091
Remote Similarity	0.6447	NPC320221
Remote Similarity	0.6438	NPC81647
Remote Similarity	0.6351	NPC15864
Remote Similarity	0.6349	NPC43204
Remote Similarity	0.6349	NPC226027
Remote Similarity	0.6349	NPC162620
Remote Similarity	0.6349	NPC174246
Remote Similarity	0.6349	NPC84636
Remote Similarity	0.6349	NPC245027
Remote Similarity	0.6349	NPC62045
Remote Similarity	0.6333	NPC40511
Remote Similarity	0.629	NPC101249
Remote Similarity	0.625	NPC137958
Remote Similarity	0.625	NPC273330
Remote Similarity	0.6232	NPC317143
Remote Similarity	0.6232	NPC321468
Remote Similarity	0.6232	NPC327748
Remote Similarity	0.6232	NPC316826
Remote Similarity	0.623	NPC329263
Remote Similarity	0.6176	NPC317147
Remote Similarity	0.6176	NPC318260
Remote Similarity	0.6154	NPC327272
Remote Similarity	0.6143	NPC143722
Remote Similarity	0.6143	NPC327170
Remote Similarity	0.6143	NPC329564
Remote Similarity	0.6129	NPC195448
Remote Similarity	0.6119	NPC322573
Remote Similarity	0.6102	NPC121517
Remote Similarity	0.6102	NPC168375
Remote Similarity	0.6102	NPC326992
Remote Similarity	0.6066	NPC198301
Remote Similarity	0.6066	NPC323974
Remote Similarity	0.6061	NPC274499
Remote Similarity	0.6061	NPC8488
Remote Similarity	0.6061	NPC333075
Remote Similarity	0.6	NPC107224
Remote Similarity	0.5977	NPC304454
Remote Similarity	0.5938	NPC153370
Remote Similarity	0.5915	NPC68974
Remote Similarity	0.5915	NPC177191
Remote Similarity	0.5909	NPC200550
Remote Similarity	0.5909	NPC155156
Remote Similarity	0.5902	NPC291186
Remote Similarity	0.5902	NPC167986
Remote Similarity	0.589	NPC315744
Remote Similarity	0.589	NPC289691
Remote Similarity	0.5882	NPC2801
Remote Similarity	0.5873	NPC297220
Remote Similarity	0.5846	NPC328378
Remote Similarity	0.5843	NPC304455
Remote Similarity	0.5833	NPC273037
Remote Similarity	0.5811	NPC174304
Remote Similarity	0.5811	NPC160661
Remote Similarity	0.5811	NPC325597
Remote Similarity	0.5806	NPC325097
Remote Similarity	0.5806	NPC132307
Remote Similarity	0.5806	NPC126925
Remote Similarity	0.5802	NPC315780
Remote Similarity	0.5789	NPC319046
Remote Similarity	0.5781	NPC136159
Remote Similarity	0.5763	NPC270319
Remote Similarity	0.5735	NPC321118
Remote Similarity	0.5735	NPC316889
Remote Similarity	0.5714	NPC126779
Remote Similarity	0.5698	NPC199072
Remote Similarity	0.5696	NPC315897
Remote Similarity	0.5696	NPC185084
Remote Similarity	0.5672	NPC322946
Remote Similarity	0.5658	NPC222327
Remote Similarity	0.5658	NPC188231
Remote Similarity	0.5652	NPC327831
Remote Similarity	0.5634	NPC190385
Remote Similarity	0.5625	NPC136476
Remote Similarity	0.5625	NPC49952

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
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