NPASS drugs

Drug Information

Drug ID:	NPD9363
Drug Name:	Pyridoxal 5-Phosphate Glutamic Acid
Molecular Formula:	C8H10NO6P.C5H10N2O3
Canonical SMILES:	OC(=N)CC[C@@H](C(=O)O)N.O=Cc1c(COP(=O)(O)O)cnc(c1O)C
Standard InCHI:	InChI=1S/C8H10NO6P.C5H10N2O3/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)/t;3-/m.0/s1
Standard InCHIKey:	BCARVEADLDZBJT-HVDRVSQOSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9363

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	214
0.1-0.2	2700
0.2-0.3	9918
0.3-0.4	8867
0.4-0.5	6930
0.5-0.6	1741
0.6-0.7	493
0.7-0.8	15
0.8-0.85	6
0.85-0.9	3
0.9-0.95	0
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	NPC36498
High Similarity	0.9521	NPC52831
High Similarity	0.9521	NPC325705
High Similarity	0.8976	NPC211187
High Similarity	0.8765	NPC256828
High Similarity	0.8503	NPC63562
Intermediate Similarity	0.8402	NPC269919
Intermediate Similarity	0.8402	NPC132680
Intermediate Similarity	0.8304	NPC324203
Intermediate Similarity	0.8304	NPC63338
Intermediate Similarity	0.8304	NPC322976
Intermediate Similarity	0.8208	NPC263439
Intermediate Similarity	0.7582	NPC253810
Intermediate Similarity	0.7297	NPC273532
Intermediate Similarity	0.7225	NPC207851
Intermediate Similarity	0.7216	NPC220523
Intermediate Similarity	0.7188	NPC241025
Intermediate Similarity	0.7179	NPC114974
Intermediate Similarity	0.7135	NPC41717
Intermediate Similarity	0.7114	NPC155792
Intermediate Similarity	0.7112	NPC302647
Intermediate Similarity	0.7098	NPC295158
Intermediate Similarity	0.7095	NPC314270
Intermediate Similarity	0.7077	NPC75544
Intermediate Similarity	0.7056	NPC56170
Intermediate Similarity	0.705	NPC472284
Intermediate Similarity	0.7021	NPC249614
Remote Similarity	0.6961	NPC153769
Remote Similarity	0.6957	NPC113812
Remote Similarity	0.6954	NPC3715
Remote Similarity	0.695	NPC109922
Remote Similarity	0.6942	NPC316403
Remote Similarity	0.6942	NPC183777
Remote Similarity	0.6931	NPC252590
Remote Similarity	0.6927	NPC472259
Remote Similarity	0.6923	NPC311282
Remote Similarity	0.6915	NPC90229
Remote Similarity	0.6902	NPC116573
Remote Similarity	0.69	NPC146724
Remote Similarity	0.6893	NPC472287
Remote Similarity	0.6893	NPC472286
Remote Similarity	0.6885	NPC263455
Remote Similarity	0.6878	NPC314940
Remote Similarity	0.6878	NPC473764
Remote Similarity	0.6878	NPC317572
Remote Similarity	0.6868	NPC284348
Remote Similarity	0.6839	NPC164340
Remote Similarity	0.6833	NPC302159
Remote Similarity	0.6827	NPC171787
Remote Similarity	0.6822	NPC315804
Remote Similarity	0.6822	NPC313804
Remote Similarity	0.6818	NPC44354
Remote Similarity	0.6804	NPC317010
Remote Similarity	0.6802	NPC194040
Remote Similarity	0.6796	NPC257142
Remote Similarity	0.6784	NPC144381
Remote Similarity	0.6778	NPC167400
Remote Similarity	0.6771	NPC303225
Remote Similarity	0.6771	NPC139763
Remote Similarity	0.6763	NPC174421
Remote Similarity	0.6762	NPC309845
Remote Similarity	0.6761	NPC114310
Remote Similarity	0.6758	NPC244536
Remote Similarity	0.6742	NPC318935
Remote Similarity	0.6742	NPC477112
Remote Similarity	0.674	NPC161292
Remote Similarity	0.674	NPC316224
Remote Similarity	0.6739	NPC312860
Remote Similarity	0.6737	NPC319456
Remote Similarity	0.6733	NPC93390
Remote Similarity	0.6733	NPC135950
Remote Similarity	0.6723	NPC471596
Remote Similarity	0.6722	NPC471598
Remote Similarity	0.6714	NPC237740
Remote Similarity	0.6699	NPC193238
Remote Similarity	0.6698	NPC219087
Remote Similarity	0.6697	NPC205372
Remote Similarity	0.6685	NPC280853
Remote Similarity	0.6683	NPC473821
Remote Similarity	0.6683	NPC103361
Remote Similarity	0.6667	NPC470404
Remote Similarity	0.6667	NPC473057
Remote Similarity	0.6667	NPC470394
Remote Similarity	0.6667	NPC470403
Remote Similarity	0.6667	NPC78767
Remote Similarity	0.6667	NPC473814
Remote Similarity	0.6649	NPC107287
Remote Similarity	0.6648	NPC245657
Remote Similarity	0.6648	NPC285016
Remote Similarity	0.6632	NPC471178
Remote Similarity	0.6616	NPC320394
Remote Similarity	0.661	NPC29702
Remote Similarity	0.661	NPC328029
Remote Similarity	0.6609	NPC315320
Remote Similarity	0.6606	NPC253314
Remote Similarity	0.6602	NPC280714
Remote Similarity	0.6602	NPC123395
Remote Similarity	0.6601	NPC230403
Remote Similarity	0.6601	NPC106937
Remote Similarity	0.6597	NPC108469
Remote Similarity	0.6593	NPC470395
Remote Similarity	0.6587	NPC328596
Remote Similarity	0.6587	NPC328318
Remote Similarity	0.6585	NPC74153
Remote Similarity	0.6585	NPC156704
Remote Similarity	0.6573	NPC294375
Remote Similarity	0.657	NPC213308
Remote Similarity	0.6564	NPC194724
Remote Similarity	0.6553	NPC317672
Remote Similarity	0.6553	NPC59033
Remote Similarity	0.654	NPC283117
Remote Similarity	0.6538	NPC230085
Remote Similarity	0.6538	NPC159630
Remote Similarity	0.6536	NPC471594
Remote Similarity	0.6535	NPC469489
Remote Similarity	0.6534	NPC322488
Remote Similarity	0.6532	NPC212125
Remote Similarity	0.6532	NPC165370
Remote Similarity	0.6528	NPC477110
Remote Similarity	0.6526	NPC470020
Remote Similarity	0.6524	NPC12944
Remote Similarity	0.6524	NPC25442
Remote Similarity	0.6522	NPC476167
Remote Similarity	0.6522	NPC112741
Remote Similarity	0.6514	NPC74360
Remote Similarity	0.6507	NPC57398
Remote Similarity	0.6505	NPC329024
Remote Similarity	0.6504	NPC182222
Remote Similarity	0.65	NPC478141
Remote Similarity	0.6498	NPC472285
Remote Similarity	0.6493	NPC317373
Remote Similarity	0.649	NPC79223
Remote Similarity	0.6481	NPC146976
Remote Similarity	0.6477	NPC44161
Remote Similarity	0.6476	NPC200836
Remote Similarity	0.6474	NPC25899
Remote Similarity	0.6473	NPC192315
Remote Similarity	0.6468	NPC118084
Remote Similarity	0.6465	NPC478032
Remote Similarity	0.6462	NPC88008
Remote Similarity	0.6462	NPC53344
Remote Similarity	0.6462	NPC156044
Remote Similarity	0.6459	NPC32451
Remote Similarity	0.6457	NPC186351
Remote Similarity	0.6455	NPC138018
Remote Similarity	0.6453	NPC134637
Remote Similarity	0.6445	NPC327592
Remote Similarity	0.644	NPC59779
Remote Similarity	0.644	NPC471177
Remote Similarity	0.644	NPC124542
Remote Similarity	0.6436	NPC46580
Remote Similarity	0.6436	NPC209362
Remote Similarity	0.6435	NPC250448
Remote Similarity	0.6435	NPC236668
Remote Similarity	0.6432	NPC219963
Remote Similarity	0.6429	NPC211813
Remote Similarity	0.6425	NPC224928
Remote Similarity	0.6418	NPC314002
Remote Similarity	0.6411	NPC45459
Remote Similarity	0.6411	NPC315491
Remote Similarity	0.6409	NPC54066
Remote Similarity	0.6406	NPC97367
Remote Similarity	0.6404	NPC183805
Remote Similarity	0.6398	NPC53144
Remote Similarity	0.6396	NPC94842
Remote Similarity	0.6394	NPC324245
Remote Similarity	0.6394	NPC320748
Remote Similarity	0.6393	NPC131885
Remote Similarity	0.639	NPC471448
Remote Similarity	0.6388	NPC172222
Remote Similarity	0.6382	NPC471997
Remote Similarity	0.6382	NPC271792
Remote Similarity	0.6381	NPC328559
Remote Similarity	0.6376	NPC8022
Remote Similarity	0.6376	NPC470799
Remote Similarity	0.6373	NPC154339
Remote Similarity	0.6372	NPC303951
Remote Similarity	0.6372	NPC5145
Remote Similarity	0.6368	NPC204717
Remote Similarity	0.6368	NPC213914
Remote Similarity	0.6368	NPC97746
Remote Similarity	0.6364	NPC474767
Remote Similarity	0.6364	NPC96890
Remote Similarity	0.6359	NPC232225
Remote Similarity	0.6359	NPC317752
Remote Similarity	0.6359	NPC267343
Remote Similarity	0.6356	NPC246381
Remote Similarity	0.6355	NPC278434
Remote Similarity	0.6355	NPC210828
Remote Similarity	0.6355	NPC18348
Remote Similarity	0.6355	NPC477111
Remote Similarity	0.6355	NPC206186
Remote Similarity	0.6355	NPC86834
Remote Similarity	0.6354	NPC48192
Remote Similarity	0.6352	NPC208522
Remote Similarity	0.6351	NPC216612
Remote Similarity	0.6351	NPC470678
Remote Similarity	0.635	NPC266551
Remote Similarity	0.635	NPC161887
Remote Similarity	0.6347	NPC473513

Drug Structure

NPD9363 OpenBabel08211713352D 34 33 0 0 1 0 0 0 0 0999 V2000 5.8301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.0000 0.0000 P 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 9.4282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1603 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5622 -2.0000 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 12.0263 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -2.5000 0.0000 N 0 0 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 10.2942 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0263 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8923 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0263 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8923 -3.5000 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 11 27 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 13 29 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 30 1 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 26 34 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	247.02
ALogP	-0.5977
MLogP	1.46
XLogP	-1.235
HDA	6
HBD	3
Rotatable Bonds	8
TPSA	126.76
RO5 Violation	0