NPASS drugs

Drug Information

Drug ID:	NPD9433
Drug Name:	Alanyl Glutamine
Molecular Formula:	C8H15N3O4
Canonical SMILES:	C[C@@H](C(=N[C@H](C(=O)O)CCC(=N)O)O)N
Standard InCHI:	InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1
Standard InCHIKey:	HJCMDXDYPOUFDY-WHFBIAKZSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9433

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	72
0.1-0.2	14883
0.2-0.3	12878
0.3-0.4	2253
0.4-0.5	464
0.5-0.6	181
0.6-0.7	98
0.7-0.8	32
0.8-0.85	19
0.85-0.9	3
0.9-0.95	5
0.95-1	2

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	0.9623	NPC325985
High Similarity	0.9623	NPC38463
High Similarity	0.9455	NPC321536
High Similarity	0.9434	NPC322573
High Similarity	0.9286	NPC143722
High Similarity	0.9057	NPC190184
High Similarity	0.9057	NPC197087
High Similarity	0.8814	NPC289691
High Similarity	0.8667	NPC325597
High Similarity	0.8667	NPC174304
Intermediate Similarity	0.8448	NPC317143
Intermediate Similarity	0.8448	NPC327748
Intermediate Similarity	0.8448	NPC321468
Intermediate Similarity	0.8448	NPC254541
Intermediate Similarity	0.8448	NPC316826
Intermediate Similarity	0.8364	NPC189178
Intermediate Similarity	0.8364	NPC263065
Intermediate Similarity	0.8305	NPC327170
Intermediate Similarity	0.8305	NPC329564
Intermediate Similarity	0.8276	NPC189301
Intermediate Similarity	0.8276	NPC176164
Intermediate Similarity	0.8254	NPC319046
Intermediate Similarity	0.8136	NPC320598
Intermediate Similarity	0.8125	NPC126779
Intermediate Similarity	0.8103	NPC318260
Intermediate Similarity	0.8103	NPC317147
Intermediate Similarity	0.8033	NPC327252
Intermediate Similarity	0.8	NPC137958
Intermediate Similarity	0.8	NPC273330
Intermediate Similarity	0.7925	NPC297220
Intermediate Similarity	0.7895	NPC316889
Intermediate Similarity	0.7895	NPC321118
Intermediate Similarity	0.7857	NPC29950
Intermediate Similarity	0.7857	NPC19576
Intermediate Similarity	0.7759	NPC327831
Intermediate Similarity	0.7759	NPC2801
Intermediate Similarity	0.7736	NPC118459
Intermediate Similarity	0.7736	NPC327698
Intermediate Similarity	0.7679	NPC327239
Intermediate Similarity	0.7544	NPC322946
Intermediate Similarity	0.7538	NPC118524
Intermediate Similarity	0.75	NPC328378
Intermediate Similarity	0.7321	NPC140872
Intermediate Similarity	0.7321	NPC153370
Intermediate Similarity	0.7321	NPC93081
Intermediate Similarity	0.7246	NPC315897
Intermediate Similarity	0.7213	NPC278209
Intermediate Similarity	0.7193	NPC112890
Intermediate Similarity	0.7193	NPC174246
Intermediate Similarity	0.7193	NPC316231
Intermediate Similarity	0.7193	NPC43204
Intermediate Similarity	0.7193	NPC324825
Intermediate Similarity	0.7193	NPC84636
Intermediate Similarity	0.7193	NPC162620
Intermediate Similarity	0.7193	NPC226027
Intermediate Similarity	0.7193	NPC62045
Intermediate Similarity	0.7193	NPC245027
Intermediate Similarity	0.7143	NPC321419
Intermediate Similarity	0.7121	NPC325534
Intermediate Similarity	0.7119	NPC329495
Intermediate Similarity	0.7091	NPC329263
Remote Similarity	0.6981	NPC326992
Remote Similarity	0.6981	NPC121517
Remote Similarity	0.6981	NPC168375
Remote Similarity	0.6875	NPC68974
Remote Similarity	0.6866	NPC470108
Remote Similarity	0.6857	NPC328457
Remote Similarity	0.6818	NPC315744
Remote Similarity	0.6812	NPC472579
Remote Similarity	0.678	NPC319175
Remote Similarity	0.6765	NPC470109
Remote Similarity	0.6727	NPC167986
Remote Similarity	0.6727	NPC291186
Remote Similarity	0.6724	NPC227850
Remote Similarity	0.6721	NPC279661
Remote Similarity	0.6721	NPC183845
Remote Similarity	0.6667	NPC476248
Remote Similarity	0.6667	NPC470110
Remote Similarity	0.6607	NPC126925
Remote Similarity	0.6607	NPC132307
Remote Similarity	0.6607	NPC325097
Remote Similarity	0.6567	NPC88898
Remote Similarity	0.6567	NPC106216
Remote Similarity	0.6528	NPC55274
Remote Similarity	0.6515	NPC118429
Remote Similarity	0.65	NPC125736
Remote Similarity	0.6471	NPC50047
Remote Similarity	0.6429	NPC276294
Remote Similarity	0.6429	NPC81647
Remote Similarity	0.6415	NPC69179
Remote Similarity	0.641	NPC53858
Remote Similarity	0.641	NPC84128
Remote Similarity	0.64	NPC59867
Remote Similarity	0.6364	NPC177191
Remote Similarity	0.6364	NPC53449
Remote Similarity	0.6364	NPC66043
Remote Similarity	0.6338	NPC133183
Remote Similarity	0.6324	NPC145658
Remote Similarity	0.6324	NPC103130
Remote Similarity	0.6324	NPC226453
Remote Similarity	0.6324	NPC57420
Remote Similarity	0.6316	NPC37681
Remote Similarity	0.6316	NPC323974
Remote Similarity	0.6316	NPC198301
Remote Similarity	0.6308	NPC190385
Remote Similarity	0.6308	NPC11433
Remote Similarity	0.6308	NPC245346
Remote Similarity	0.6308	NPC302003
Remote Similarity	0.6296	NPC18188
Remote Similarity	0.6286	NPC188231
Remote Similarity	0.6286	NPC222327
Remote Similarity	0.6282	NPC314466
Remote Similarity	0.6271	NPC136159
Remote Similarity	0.6269	NPC477644
Remote Similarity	0.625	NPC478256
Remote Similarity	0.6232	NPC278881
Remote Similarity	0.623	NPC319110
Remote Similarity	0.623	NPC315977
Remote Similarity	0.623	NPC329181
Remote Similarity	0.6226	NPC21290
Remote Similarity	0.6226	NPC116709
Remote Similarity	0.6226	NPC272614
Remote Similarity	0.6212	NPC473599
Remote Similarity	0.6212	NPC276928
Remote Similarity	0.6212	NPC268927
Remote Similarity	0.6212	NPC64250
Remote Similarity	0.6207	NPC285322
Remote Similarity	0.6207	NPC208793
Remote Similarity	0.6182	NPC327250
Remote Similarity	0.6143	NPC327985
Remote Similarity	0.6129	NPC200550
Remote Similarity	0.6129	NPC155156
Remote Similarity	0.6111	NPC322274
Remote Similarity	0.6104	NPC191774
Remote Similarity	0.6104	NPC314680
Remote Similarity	0.6102	NPC306238
Remote Similarity	0.6102	NPC49952
Remote Similarity	0.6102	NPC213876
Remote Similarity	0.6102	NPC136476
Remote Similarity	0.6102	NPC185755
Remote Similarity	0.6102	NPC248970
Remote Similarity	0.6076	NPC475542
Remote Similarity	0.6071	NPC326212
Remote Similarity	0.6071	NPC237525
Remote Similarity	0.6066	NPC270805
Remote Similarity	0.6066	NPC193989
Remote Similarity	0.6066	NPC93888
Remote Similarity	0.6066	NPC80350
Remote Similarity	0.6066	NPC152451
Remote Similarity	0.6066	NPC170739
Remote Similarity	0.6049	NPC145748
Remote Similarity	0.6049	NPC95478
Remote Similarity	0.6049	NPC155670
Remote Similarity	0.6027	NPC476291
Remote Similarity	0.6027	NPC476285
Remote Similarity	0.6027	NPC477642
Remote Similarity	0.6	NPC477729
Remote Similarity	0.6	NPC101249
Remote Similarity	0.6	NPC262615
Remote Similarity	0.5976	NPC227051
Remote Similarity	0.5974	NPC472594
Remote Similarity	0.5968	NPC50457
Remote Similarity	0.5938	NPC60672
Remote Similarity	0.5938	NPC322091
Remote Similarity	0.5902	NPC87359
Remote Similarity	0.5902	NPC180402
Remote Similarity	0.5897	NPC316242
Remote Similarity	0.589	NPC474298
Remote Similarity	0.589	NPC28348
Remote Similarity	0.589	NPC475808
Remote Similarity	0.589	NPC473985
Remote Similarity	0.589	NPC474299
Remote Similarity	0.5873	NPC202525
Remote Similarity	0.5867	NPC141325
Remote Similarity	0.5867	NPC477641
Remote Similarity	0.5867	NPC477643
Remote Similarity	0.5867	NPC320865
Remote Similarity	0.5846	NPC102815
Remote Similarity	0.5833	NPC309658
Remote Similarity	0.5823	NPC478017
Remote Similarity	0.5823	NPC315535
Remote Similarity	0.5823	NPC315131
Remote Similarity	0.5818	NPC63621
Remote Similarity	0.5806	NPC17244
Remote Similarity	0.5797	NPC322206
Remote Similarity	0.5797	NPC314510
Remote Similarity	0.5789	NPC43219
Remote Similarity	0.5789	NPC138435
Remote Similarity	0.5781	NPC317815
Remote Similarity	0.5781	NPC245768
Remote Similarity	0.5775	NPC41429
Remote Similarity	0.5769	NPC315780
Remote Similarity	0.5763	NPC43264
Remote Similarity	0.5758	NPC313263
Remote Similarity	0.5753	NPC250953
Remote Similarity	0.575	NPC157173
Remote Similarity	0.5738	NPC204364
Remote Similarity	0.5738	NPC181588
Remote Similarity	0.5714	NPC105297
Remote Similarity	0.5714	NPC472595

Drug Structure

External Identifiers

TTD	DNAP001334
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	123935
ChEBI
CAS Number

Drug Properties

Molecular Weight	217.11
ALogP	-1.669
MLogP	1.57
XLogP	-3.065
HDA	7
HBD	5
Rotatable Bonds	11
TPSA	139.99
RO5 Violation	0