NPASS drugs

Drug Information

Drug ID:	NPD9362
Drug Name:	Magnesium Pyridoxal 5-Phosphate Glutamate
Molecular Formula:	C8H10NO6P.C5H10N2O3.Mg
Canonical SMILES:	[O-]c1c(C=O)c(COP(=O)(O)[O-])cnc1C.OC(=N)CC[C@@H](C(=O)O)N.[Mg+2]
Standard InCHI:	InChI=1S/C8H10NO6P.C5H10N2O3.Mg/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14;6-3(5(9)10)1-2-4(7)8;/h2-3,11H,4H2,1H3,(H2,12,13,14);3H,1-2,6H2,(H2,7,8)(H,9,10);/q;;+2/p-2/t;3-;/m.0./s1
Standard InCHIKey:	HFAKVRNAKYBCSN-RJXKWAGSSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9362

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	216
0.1-0.2	2942
0.2-0.3	9794
0.3-0.4	10762
0.4-0.5	4970
0.5-0.6	1690
0.6-0.7	496
0.7-0.8	9
0.8-0.85	7
0.85-0.9	1
0.9-0.95	2
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	0.9699	NPC36498
High Similarity	0.9222	NPC52831
High Similarity	0.9222	NPC325705
High Similarity	0.8675	NPC211187
Intermediate Similarity	0.8471	NPC256828
Intermediate Similarity	0.8204	NPC63562
Intermediate Similarity	0.8107	NPC132680
Intermediate Similarity	0.8107	NPC269919
Intermediate Similarity	0.8012	NPC322976
Intermediate Similarity	0.8012	NPC324203
Intermediate Similarity	0.8012	NPC63338
Intermediate Similarity	0.7919	NPC263439
Intermediate Similarity	0.7308	NPC253810
Intermediate Similarity	0.7213	NPC249614
Intermediate Similarity	0.7213	NPC273532
Intermediate Similarity	0.7143	NPC207851
Intermediate Similarity	0.7098	NPC114974
Intermediate Similarity	0.7049	NPC41717
Intermediate Similarity	0.7027	NPC302647
Intermediate Similarity	0.7016	NPC241025
Remote Similarity	0.6995	NPC75544
Remote Similarity	0.6983	NPC263455
Remote Similarity	0.6954	NPC109922
Remote Similarity	0.695	NPC155792
Remote Similarity	0.6932	NPC220523
Remote Similarity	0.6927	NPC295158
Remote Similarity	0.6904	NPC135950
Remote Similarity	0.6888	NPC56170
Remote Similarity	0.6884	NPC472284
Remote Similarity	0.6857	NPC314270
Remote Similarity	0.685	NPC103361
Remote Similarity	0.6839	NPC311282
Remote Similarity	0.6833	NPC107287
Remote Similarity	0.6833	NPC312860
Remote Similarity	0.678	NPC183777
Remote Similarity	0.6778	NPC153769
Remote Similarity	0.6776	NPC113812
Remote Similarity	0.6772	NPC139763
Remote Similarity	0.6768	NPC106937
Remote Similarity	0.6766	NPC123395
Remote Similarity	0.675	NPC90229
Remote Similarity	0.6742	NPC302159
Remote Similarity	0.6734	NPC146724
Remote Similarity	0.6732	NPC472287
Remote Similarity	0.6732	NPC472286
Remote Similarity	0.6723	NPC230085
Remote Similarity	0.6723	NPC159630
Remote Similarity	0.6719	NPC317010
Remote Similarity	0.6716	NPC317572
Remote Similarity	0.6704	NPC112741
Remote Similarity	0.6701	NPC469489
Remote Similarity	0.6701	NPC3715
Remote Similarity	0.6699	NPC316403
Remote Similarity	0.6685	NPC167400
Remote Similarity	0.6683	NPC472259
Remote Similarity	0.6683	NPC470020
Remote Similarity	0.6667	NPC171787
Remote Similarity	0.6667	NPC252590
Remote Similarity	0.6667	NPC114310
Remote Similarity	0.6667	NPC164340
Remote Similarity	0.665	NPC44354
Remote Similarity	0.6649	NPC319456
Remote Similarity	0.6635	NPC146976
Remote Similarity	0.6633	NPC118084
Remote Similarity	0.6633	NPC194040
Remote Similarity	0.663	NPC116573
Remote Similarity	0.6618	NPC193238
Remote Similarity	0.6614	NPC473764
Remote Similarity	0.6614	NPC314940
Remote Similarity	0.6608	NPC315320
Remote Similarity	0.6603	NPC309845
Remote Similarity	0.6597	NPC303225
Remote Similarity	0.6593	NPC284348
Remote Similarity	0.6589	NPC313804
Remote Similarity	0.6589	NPC315804
Remote Similarity	0.6588	NPC236668
Remote Similarity	0.6567	NPC93390
Remote Similarity	0.6557	NPC237740
Remote Similarity	0.6556	NPC161292
Remote Similarity	0.6542	NPC131885
Remote Similarity	0.654	NPC219087
Remote Similarity	0.6536	NPC471598
Remote Similarity	0.6534	NPC471596
Remote Similarity	0.6533	NPC144381
Remote Similarity	0.6532	NPC322488
Remote Similarity	0.653	NPC244536
Remote Similarity	0.6522	NPC209362
Remote Similarity	0.652	NPC316224
Remote Similarity	0.6519	NPC257142
Remote Similarity	0.6517	NPC473821
Remote Similarity	0.6516	NPC477112
Remote Similarity	0.6514	NPC328029
Remote Similarity	0.6514	NPC29702
Remote Similarity	0.6505	NPC328596
Remote Similarity	0.6505	NPC328318
Remote Similarity	0.6502	NPC78767
Remote Similarity	0.6502	NPC473814
Remote Similarity	0.6498	NPC216612
Remote Similarity	0.6497	NPC280853
Remote Similarity	0.6497	NPC282103
Remote Similarity	0.6495	NPC42979
Remote Similarity	0.6495	NPC473513
Remote Similarity	0.6493	NPC146418
Remote Similarity	0.6489	NPC473057
Remote Similarity	0.6488	NPC79223
Remote Similarity	0.6484	NPC123906
Remote Similarity	0.6477	NPC224764
Remote Similarity	0.6474	NPC174421
Remote Similarity	0.6471	NPC59033
Remote Similarity	0.6471	NPC317672
Remote Similarity	0.6468	NPC205372
Remote Similarity	0.6467	NPC251391
Remote Similarity	0.6461	NPC318935
Remote Similarity	0.6461	NPC285016
Remote Similarity	0.6461	NPC245657
Remote Similarity	0.6456	NPC32451
Remote Similarity	0.6455	NPC471178
Remote Similarity	0.6452	NPC213914
Remote Similarity	0.6452	NPC253314
Remote Similarity	0.6448	NPC313889
Remote Similarity	0.6447	NPC284559
Remote Similarity	0.6447	NPC320394
Remote Similarity	0.6445	NPC269367
Remote Similarity	0.6442	NPC12944
Remote Similarity	0.6442	NPC25442
Remote Similarity	0.6442	NPC327592
Remote Similarity	0.6439	NPC280714
Remote Similarity	0.6433	NPC212125
Remote Similarity	0.6433	NPC165370
Remote Similarity	0.6429	NPC287208
Remote Similarity	0.6425	NPC57398
Remote Similarity	0.6422	NPC329024
Remote Similarity	0.6422	NPC156704
Remote Similarity	0.6422	NPC74153
Remote Similarity	0.6422	NPC267928
Remote Similarity	0.6421	NPC108469
Remote Similarity	0.6419	NPC472285
Remote Similarity	0.6413	NPC70406
Remote Similarity	0.6411	NPC317373
Remote Similarity	0.6409	NPC470018
Remote Similarity	0.6408	NPC213308
Remote Similarity	0.6395	NPC313823
Remote Similarity	0.6395	NPC471589
Remote Similarity	0.6393	NPC322482
Remote Similarity	0.6392	NPC476419
Remote Similarity	0.6392	NPC194724
Remote Similarity	0.639	NPC324245
Remote Similarity	0.639	NPC320748
Remote Similarity	0.6389	NPC470394
Remote Similarity	0.6389	NPC470403
Remote Similarity	0.6389	NPC470404
Remote Similarity	0.6386	NPC133140
Remote Similarity	0.6386	NPC195268
Remote Similarity	0.6381	NPC156044
Remote Similarity	0.638	NPC74575
Remote Similarity	0.638	NPC140296
Remote Similarity	0.6378	NPC471997
Remote Similarity	0.6377	NPC328559
Remote Similarity	0.6373	NPC191310
Remote Similarity	0.6368	NPC154339
Remote Similarity	0.6364	NPC138018
Remote Similarity	0.636	NPC119134
Remote Similarity	0.6359	NPC473878
Remote Similarity	0.6359	NPC474767
Remote Similarity	0.6359	NPC74360
Remote Similarity	0.6355	NPC230403
Remote Similarity	0.6355	NPC267343
Remote Similarity	0.6354	NPC471323
Remote Similarity	0.6349	NPC242116
Remote Similarity	0.6348	NPC471594
Remote Similarity	0.6345	NPC219963
Remote Similarity	0.6341	NPC106824
Remote Similarity	0.6339	NPC49547
Remote Similarity	0.6339	NPC105811
Remote Similarity	0.6338	NPC294375
Remote Similarity	0.6337	NPC138370
Remote Similarity	0.633	NPC54066
Remote Similarity	0.6326	NPC16066
Remote Similarity	0.6324	NPC217021
Remote Similarity	0.6324	NPC470679
Remote Similarity	0.6319	NPC467188
Remote Similarity	0.6319	NPC470395
Remote Similarity	0.6316	NPC200836
Remote Similarity	0.6309	NPC134637
Remote Similarity	0.6308	NPC84347
Remote Similarity	0.6308	NPC318299
Remote Similarity	0.6303	NPC88008
Remote Similarity	0.6303	NPC283117
Remote Similarity	0.6303	NPC53344
Remote Similarity	0.6296	NPC477110
Remote Similarity	0.6296	NPC25899
Remote Similarity	0.6295	NPC260434
Remote Similarity	0.6293	NPC292361
Remote Similarity	0.6293	NPC77061
Remote Similarity	0.6284	NPC298436
Remote Similarity	0.6283	NPC182222
Remote Similarity	0.628	NPC476167
Remote Similarity	0.628	NPC284338
Remote Similarity	0.6279	NPC317752
Remote Similarity	0.6273	NPC210434

Drug Structure

NPD9362 OpenBabel08211713352D 33 31 0 0 1 0 0 0 0 0999 V2000 12.8923 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0263 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1603 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0263 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1603 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.5622 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.5622 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 -2.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3648 -1.8302 0.0000 Mg 0 2 0 0 0 15 0 0 0 0 0 0 7.6962 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 9 2 0 0 0 0 3 7 1 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 12 16 1 0 0 0 0 13 16 1 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 19 17 1 6 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 26 33 1 0 0 0 0 M CHG 3 11 -1 12 -1 27 2 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	245.01
ALogP	-1.6093
MLogP	1.46
XLogP	-1.235
HDA	6
HBD	1
Rotatable Bonds	8
TPSA	132.42
RO5 Violation	0