NPASS drugs

Drug Information

Drug ID:	NPD61
Drug Name:	Magnesium Pidolate
Molecular Formula:	2C5H7NO3.Mg
Canonical SMILES:	OC(=O)[C@@H]1CCC(=N1)O.[O-]C(=O)[C@@H]1CCC(=N1)[O-].[Mg+2]
Standard InCHI:	InChI=1S/2C5H7NO3.Mg/c27-4-2-1-3(6-4)5(8)9;/h23H,1-2H2,(H,6,7)(H,8,9);/q;;+2/p-2/t2*3-;/m00./s1
Standard InCHIKey:	JQAACYUZYRBHGG-QHTZZOMLSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD61

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	193
0.1-0.2	18103
0.2-0.3	10571
0.3-0.4	1472
0.4-0.5	321
0.5-0.6	158
0.6-0.7	54
0.7-0.8	10
0.8-0.85	5
0.85-0.9	1
0.9-0.95	0
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	1.0	NPC29950
High Similarity	1.0	NPC19576
High Similarity	0.86	NPC327239
Intermediate Similarity	0.8302	NPC322573
Intermediate Similarity	0.8269	NPC189178
Intermediate Similarity	0.8269	NPC263065
Intermediate Similarity	0.8148	NPC38463
Intermediate Similarity	0.8148	NPC325985
Intermediate Similarity	0.7925	NPC190184
Intermediate Similarity	0.7925	NPC197087
Intermediate Similarity	0.7719	NPC321536
Intermediate Similarity	0.7586	NPC143722
Intermediate Similarity	0.7407	NPC322946
Intermediate Similarity	0.7333	NPC327252
Intermediate Similarity	0.7213	NPC289691
Intermediate Similarity	0.7143	NPC118524
Intermediate Similarity	0.7097	NPC325597
Intermediate Similarity	0.7097	NPC174304
Remote Similarity	0.6909	NPC137958
Remote Similarity	0.6909	NPC273330
Remote Similarity	0.6833	NPC254541
Remote Similarity	0.6833	NPC321468
Remote Similarity	0.6833	NPC317143
Remote Similarity	0.6833	NPC316826
Remote Similarity	0.6833	NPC327748
Remote Similarity	0.6833	NPC320598
Remote Similarity	0.678	NPC317147
Remote Similarity	0.678	NPC318260
Remote Similarity	0.6769	NPC319046
Remote Similarity	0.6721	NPC327170
Remote Similarity	0.6721	NPC329564
Remote Similarity	0.6667	NPC176164
Remote Similarity	0.6667	NPC126779
Remote Similarity	0.6667	NPC189301
Remote Similarity	0.6604	NPC327698
Remote Similarity	0.6604	NPC118459
Remote Similarity	0.66	NPC33721
Remote Similarity	0.6545	NPC227850
Remote Similarity	0.6481	NPC297220
Remote Similarity	0.6441	NPC2801
Remote Similarity	0.6429	NPC328378
Remote Similarity	0.6383	NPC145895
Remote Similarity	0.6349	NPC477644
Remote Similarity	0.6275	NPC327250
Remote Similarity	0.6271	NPC321118
Remote Similarity	0.6271	NPC316889
Remote Similarity	0.625	NPC93081
Remote Similarity	0.625	NPC153370
Remote Similarity	0.625	NPC59867
Remote Similarity	0.625	NPC140872
Remote Similarity	0.6182	NPC306238
Remote Similarity	0.6182	NPC248970
Remote Similarity	0.6167	NPC327831
Remote Similarity	0.6164	NPC314680
Remote Similarity	0.6154	NPC57420
Remote Similarity	0.6154	NPC145658
Remote Similarity	0.614	NPC84636
Remote Similarity	0.614	NPC21142
Remote Similarity	0.614	NPC162620
Remote Similarity	0.614	NPC226027
Remote Similarity	0.614	NPC43204
Remote Similarity	0.614	NPC112890
Remote Similarity	0.614	NPC316231
Remote Similarity	0.614	NPC174246
Remote Similarity	0.614	NPC245027
Remote Similarity	0.614	NPC324825
Remote Similarity	0.614	NPC62045
Remote Similarity	0.6042	NPC260324
Remote Similarity	0.6034	NPC319110
Remote Similarity	0.6034	NPC329181
Remote Similarity	0.6032	NPC473599
Remote Similarity	0.6	NPC329263
Remote Similarity	0.597	NPC325534
Remote Similarity	0.5938	NPC68974
Remote Similarity	0.5921	NPC475542
Remote Similarity	0.5873	NPC245346
Remote Similarity	0.5873	NPC11433
Remote Similarity	0.5873	NPC302003
Remote Similarity	0.5857	NPC477642
Remote Similarity	0.5849	NPC168375
Remote Similarity	0.5849	NPC121517
Remote Similarity	0.5849	NPC326992
Remote Similarity	0.5833	NPC329495
Remote Similarity	0.5806	NPC313263
Remote Similarity	0.5775	NPC328457
Remote Similarity	0.5763	NPC319175
Remote Similarity	0.5738	NPC183845
Remote Similarity	0.5738	NPC279661
Remote Similarity	0.5735	NPC470108
Remote Similarity	0.5732	NPC193386
Remote Similarity	0.5714	NPC278209
Remote Similarity	0.5694	NPC315897
Remote Similarity	0.5694	NPC320865
Remote Similarity	0.5694	NPC477641
Remote Similarity	0.5694	NPC477643
Remote Similarity	0.5692	NPC321419
Remote Similarity	0.5672	NPC88898
Remote Similarity	0.5672	NPC106216
Remote Similarity	0.5667	NPC200550
Remote Similarity	0.5667	NPC155156
Remote Similarity	0.5652	NPC470109
Remote Similarity	0.5636	NPC291186
Remote Similarity	0.5636	NPC167986
Remote Similarity	0.5636	NPC276294
Remote Similarity	0.5634	NPC478256
Remote Similarity	0.5606	NPC118429

Drug Structure

NPD61 OpenBabel08201723032D 21 20 0 0 1 0 0 0 0 0999 V2000 9.2967 -2.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2967 -2.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6057 -1.7872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9876 -1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5567 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7967 -1.1994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0366 -1.4781 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.2999 -2.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7646 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9543 -1.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7633 -1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 -1.7872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4543 -2.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1942 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 -2.7382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 -3.5472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9863 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4511 -2.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2428 -1.4000 0.0000 Mg 0 2 0 0 0 15 0 0 0 0 0 0 6.0366 -3.4427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.8383 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 2 4 1 0 0 0 0 3 5 1 6 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 6 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 M CHG 3 7 -1 9 -1 19 2 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	129.04
ALogP	-0.7317
MLogP	1.57
XLogP	-0.647
HDA	4
HBD	2
Rotatable Bonds	3
TPSA	69.89
RO5 Violation	0