NPASS drugs

Drug Information

Drug ID:	NPD574
Drug Name:	Spaglumic Acid
Molecular Formula:	C11H16N2O8
Canonical SMILES:	OC(=N[C@H](C(=O)O)CCC(=O)O)C[C@@H](C(=O)O)N=C(O)C
Standard InCHI:	InChI=1S/C11H16N2O8/c1-5(14)12-7(11(20)21)4-8(15)13-6(10(18)19)2-3-9(16)17/h6-7H,2-4H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)(H,20,21)/t6-,7-/m0/s1
Standard InCHIKey:	GUCKKCMJTSNWCU-BQBZGAKWSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD574

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	88
0.1-0.2	12997
0.2-0.3	13963
0.3-0.4	3043
0.4-0.5	522
0.5-0.6	182
0.6-0.7	57
0.7-0.8	32
0.8-0.85	2
0.85-0.9	3
0.9-0.95	0
0.95-1	1

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	0.9825	NPC327252
High Similarity	0.8571	NPC189178
High Similarity	0.8571	NPC263065
High Similarity	0.85	NPC143722
Intermediate Similarity	0.8276	NPC322573
Intermediate Similarity	0.8033	NPC321536
Intermediate Similarity	0.7833	NPC38463
Intermediate Similarity	0.7833	NPC325985
Intermediate Similarity	0.7458	NPC19576
Intermediate Similarity	0.7458	NPC29950
Intermediate Similarity	0.7424	NPC325597
Intermediate Similarity	0.7424	NPC174304
Intermediate Similarity	0.7333	NPC197087
Intermediate Similarity	0.7333	NPC190184
Intermediate Similarity	0.7288	NPC327239
Intermediate Similarity	0.7273	NPC289691
Intermediate Similarity	0.7246	NPC126779
Intermediate Similarity	0.7241	NPC227850
Intermediate Similarity	0.7188	NPC321468
Intermediate Similarity	0.7188	NPC317143
Intermediate Similarity	0.7188	NPC316826
Intermediate Similarity	0.7188	NPC327748
Intermediate Similarity	0.7188	NPC254541
Intermediate Similarity	0.7167	NPC322946
Intermediate Similarity	0.7143	NPC318260
Intermediate Similarity	0.7143	NPC317147
Intermediate Similarity	0.7101	NPC319046
Intermediate Similarity	0.7097	NPC327831
Intermediate Similarity	0.7077	NPC329564
Intermediate Similarity	0.7077	NPC327170
Intermediate Similarity	0.7059	NPC470108
Intermediate Similarity	0.7051	NPC145748
Intermediate Similarity	0.7051	NPC95478
Intermediate Similarity	0.7051	NPC155670
Intermediate Similarity	0.7031	NPC189301
Intermediate Similarity	0.7031	NPC176164
Intermediate Similarity	0.7	NPC137958
Intermediate Similarity	0.7	NPC273330
Remote Similarity	0.6962	NPC227051
Remote Similarity	0.6957	NPC470109
Remote Similarity	0.6923	NPC320598
Remote Similarity	0.6857	NPC470110
Remote Similarity	0.6825	NPC2801
Remote Similarity	0.6716	NPC477644
Remote Similarity	0.6667	NPC316889
Remote Similarity	0.6667	NPC321118
Remote Similarity	0.6667	NPC153370
Remote Similarity	0.6579	NPC59867
Remote Similarity	0.6548	NPC477729
Remote Similarity	0.6522	NPC57420
Remote Similarity	0.6522	NPC145658
Remote Similarity	0.6522	NPC106216
Remote Similarity	0.6522	NPC88898
Remote Similarity	0.6462	NPC313263
Remote Similarity	0.6456	NPC475542
Remote Similarity	0.6438	NPC477642
Remote Similarity	0.6418	NPC473599
Remote Similarity	0.6364	NPC472594
Remote Similarity	0.6338	NPC325534
Remote Similarity	0.6333	NPC297220
Remote Similarity	0.629	NPC328378
Remote Similarity	0.6282	NPC316242
Remote Similarity	0.6267	NPC477641
Remote Similarity	0.6267	NPC477643
Remote Similarity	0.6267	NPC315897
Remote Similarity	0.6267	NPC320865
Remote Similarity	0.625	NPC314466
Remote Similarity	0.625	NPC118524
Remote Similarity	0.6216	NPC478256
Remote Similarity	0.6203	NPC315131
Remote Similarity	0.6203	NPC315535
Remote Similarity	0.6203	NPC478017
Remote Similarity	0.619	NPC329181
Remote Similarity	0.619	NPC319110
Remote Similarity	0.6173	NPC84128
Remote Similarity	0.6173	NPC53858
Remote Similarity	0.6167	NPC327698
Remote Similarity	0.6167	NPC118459
Remote Similarity	0.6164	NPC306696
Remote Similarity	0.6143	NPC105297
Remote Similarity	0.6119	NPC278209
Remote Similarity	0.6104	NPC472595
Remote Similarity	0.6087	NPC321419
Remote Similarity	0.6081	NPC28348
Remote Similarity	0.6081	NPC474298
Remote Similarity	0.6081	NPC474299
Remote Similarity	0.6081	NPC475808
Remote Similarity	0.6081	NPC473985
Remote Similarity	0.6081	NPC472579
Remote Similarity	0.6056	NPC315744
Remote Similarity	0.6053	NPC141325
Remote Similarity	0.6032	NPC80350
Remote Similarity	0.6	NPC476285
Remote Similarity	0.6	NPC43264
Remote Similarity	0.6	NPC476291
Remote Similarity	0.5974	NPC138435
Remote Similarity	0.5972	NPC128559
Remote Similarity	0.5921	NPC328457
Remote Similarity	0.5904	NPC477730
Remote Similarity	0.5902	NPC329263
Remote Similarity	0.5873	NPC87359
Remote Similarity	0.5873	NPC140872
Remote Similarity	0.5873	NPC180402
Remote Similarity	0.5873	NPC93081
Remote Similarity	0.5867	NPC193280
Remote Similarity	0.5867	NPC314273
Remote Similarity	0.5862	NPC327250
Remote Similarity	0.5857	NPC263207
Remote Similarity	0.5844	NPC55274
Remote Similarity	0.5823	NPC476324
Remote Similarity	0.5823	NPC476130
Remote Similarity	0.5806	NPC306238
Remote Similarity	0.5806	NPC248970
Remote Similarity	0.5802	NPC473984
Remote Similarity	0.5797	NPC190385
Remote Similarity	0.5781	NPC245027
Remote Similarity	0.5781	NPC84636
Remote Similarity	0.5781	NPC174246
Remote Similarity	0.5781	NPC324825
Remote Similarity	0.5781	NPC316231
Remote Similarity	0.5781	NPC226027
Remote Similarity	0.5781	NPC62045
Remote Similarity	0.5781	NPC43204
Remote Similarity	0.5781	NPC112890
Remote Similarity	0.5781	NPC162620
Remote Similarity	0.5769	NPC43219
Remote Similarity	0.5769	NPC476248
Remote Similarity	0.5758	NPC329495
Remote Similarity	0.5753	NPC50047
Remote Similarity	0.5714	NPC136159
Remote Similarity	0.5714	NPC34838
Remote Similarity	0.5714	NPC292299
Remote Similarity	0.5696	NPC86064
Remote Similarity	0.5682	NPC193386
Remote Similarity	0.5682	NPC292345
Remote Similarity	0.5679	NPC37681
Remote Similarity	0.5667	NPC270005
Remote Similarity	0.5667	NPC208537
Remote Similarity	0.5645	NPC208793
Remote Similarity	0.5645	NPC285322
Remote Similarity	0.5638	NPC475440
Remote Similarity	0.5634	NPC177191
Remote Similarity	0.5634	NPC68974
Remote Similarity	0.5632	NPC477728
Remote Similarity	0.5616	NPC282178
Remote Similarity	0.5606	NPC471131
Remote Similarity	0.56	NPC188231
Remote Similarity	0.56	NPC222327

Drug Structure

NPD574 OpenBabel08201723202D 26 25 0 0 1 0 0 0 0 0999 V2000 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 5 12 2 3 0 0 0 5 14 1 0 0 0 0 6 2 1 1 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 4 1 1 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 3 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 20 2 0 0 0 0 11 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 17 24 1 0 0 0 0 19 25 1 0 0 0 0 21 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB08835
ChEMBL	CHEMBL2105616
IUPHAR/BPS
PharmaGKB
KEGG Drug	D07374
PubChem CID
ChEBI	135289
CAS Number	4910-46-7

Drug Properties

Molecular Weight	304.09
ALogP	-1.4053
MLogP	1.57
XLogP	-1.732
HDA	10
HBD	5
Rotatable Bonds	15
TPSA	177.08
RO5 Violation	0