NPASS drugs

Drug Information

Drug ID:	NPD5316
Drug Name:	Mangafodipir
Molecular Formula:	C22H32N4O14P2.Mn
Canonical SMILES:	[O-]C(=O)CN(Cc1cc(COP(=O)(O)O)nc(c1O)C)CCN(Cc1cc(COP(=O)(O)O)nc(c1O)C)CC(=O)[O-].[Mn+2]
Standard InCHI:	InChI=1S/C22H32N4O14P2.Mn/c1-13-21(31)15(5-17(23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-16-6-18(12-40-42(36,37)38)24-14(2)22(16)32;/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38);/q;+2/p-2
Standard InCHIKey:	CXFKOLCMCRBYPL-UHFFFAOYSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD5316

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	202
0.1-0.2	1961
0.2-0.3	10149
0.3-0.4	7933
0.4-0.5	7254
0.5-0.6	2600
0.6-0.7	756
0.7-0.8	35
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Intermediate Similarity	0.7809	NPC211187
Intermediate Similarity	0.7735	NPC256828
Intermediate Similarity	0.7471	NPC470395
Intermediate Similarity	0.7458	NPC153769
Intermediate Similarity	0.7404	NPC315804
Intermediate Similarity	0.7404	NPC313804
Intermediate Similarity	0.7374	NPC63562
Intermediate Similarity	0.7356	NPC470404
Intermediate Similarity	0.7356	NPC470403
Intermediate Similarity	0.7356	NPC314270
Intermediate Similarity	0.7356	NPC470394
Intermediate Similarity	0.733	NPC161292
Intermediate Similarity	0.733	NPC320394
Intermediate Similarity	0.7308	NPC322976
Intermediate Similarity	0.7308	NPC324203
Intermediate Similarity	0.7308	NPC63338
Intermediate Similarity	0.7306	NPC36498
Intermediate Similarity	0.7293	NPC132680
Intermediate Similarity	0.7293	NPC269919
Intermediate Similarity	0.7293	NPC116573
Intermediate Similarity	0.7291	NPC316403
Intermediate Similarity	0.7263	NPC284348
Intermediate Similarity	0.7253	NPC84508
Intermediate Similarity	0.7243	NPC186351
Intermediate Similarity	0.7204	NPC44161
Intermediate Similarity	0.7191	NPC257142
Intermediate Similarity	0.7189	NPC471178
Intermediate Similarity	0.7136	NPC478141
Intermediate Similarity	0.7135	NPC263439
Intermediate Similarity	0.7077	NPC314573
Intermediate Similarity	0.7039	NPC220523
Intermediate Similarity	0.7029	NPC471596
Intermediate Similarity	0.7027	NPC25899
Intermediate Similarity	0.7022	NPC471598
Intermediate Similarity	0.7005	NPC244536
Remote Similarity	0.6995	NPC249040
Remote Similarity	0.6989	NPC471177
Remote Similarity	0.6989	NPC59779
Remote Similarity	0.6989	NPC124542
Remote Similarity	0.6989	NPC280853
Remote Similarity	0.698	NPC472284
Remote Similarity	0.6976	NPC476098
Remote Similarity	0.697	NPC144381
Remote Similarity	0.695	NPC230403
Remote Similarity	0.6949	NPC245657
Remote Similarity	0.6949	NPC285016
Remote Similarity	0.6947	NPC252590
Remote Similarity	0.6942	NPC472259
Remote Similarity	0.6919	NPC250448
Remote Similarity	0.6907	NPC325705
Remote Similarity	0.6907	NPC52831
Remote Similarity	0.6907	NPC478032
Remote Similarity	0.6898	NPC48192
Remote Similarity	0.6895	NPC473764
Remote Similarity	0.6895	NPC314940
Remote Similarity	0.6888	NPC207851
Remote Similarity	0.6878	NPC477516
Remote Similarity	0.6872	NPC219963
Remote Similarity	0.6866	NPC226202
Remote Similarity	0.6859	NPC158129
Remote Similarity	0.6853	NPC241025
Remote Similarity	0.6839	NPC194724
Remote Similarity	0.6834	NPC183805
Remote Similarity	0.6827	NPC475841
Remote Similarity	0.6827	NPC472286
Remote Similarity	0.6827	NPC474145
Remote Similarity	0.6827	NPC472287
Remote Similarity	0.6812	NPC317572
Remote Similarity	0.681	NPC469589
Remote Similarity	0.6809	NPC79911
Remote Similarity	0.68	NPC3715
Remote Similarity	0.6797	NPC313587
Remote Similarity	0.6797	NPC315893
Remote Similarity	0.6797	NPC316110
Remote Similarity	0.6791	NPC469594
Remote Similarity	0.6786	NPC161887
Remote Similarity	0.6786	NPC266551
Remote Similarity	0.6761	NPC316181
Remote Similarity	0.6761	NPC151781
Remote Similarity	0.6761	NPC74562
Remote Similarity	0.6755	NPC120798
Remote Similarity	0.675	NPC110741
Remote Similarity	0.6746	NPC472111
Remote Similarity	0.6742	NPC471594
Remote Similarity	0.6736	NPC471294
Remote Similarity	0.6723	NPC328029
Remote Similarity	0.6723	NPC29702
Remote Similarity	0.6722	NPC60553
Remote Similarity	0.6718	NPC283152
Remote Similarity	0.6718	NPC326575
Remote Similarity	0.6717	NPC62069
Remote Similarity	0.6714	NPC53344
Remote Similarity	0.6702	NPC108469
Remote Similarity	0.6702	NPC41717
Remote Similarity	0.6699	NPC274291
Remote Similarity	0.6699	NPC165349
Remote Similarity	0.6699	NPC118832
Remote Similarity	0.6699	NPC476167
Remote Similarity	0.6699	NPC329708
Remote Similarity	0.6699	NPC470500
Remote Similarity	0.6699	NPC47059
Remote Similarity	0.6699	NPC264166
Remote Similarity	0.6698	NPC5145
Remote Similarity	0.6684	NPC97367
Remote Similarity	0.6684	NPC253810
Remote Similarity	0.6684	NPC232340
Remote Similarity	0.6683	NPC42591
Remote Similarity	0.6682	NPC477111
Remote Similarity	0.6682	NPC471080
Remote Similarity	0.6682	NPC469592
Remote Similarity	0.6667	NPC203754
Remote Similarity	0.6667	NPC133306
Remote Similarity	0.6667	NPC134586
Remote Similarity	0.6667	NPC150048
Remote Similarity	0.6667	NPC319456
Remote Similarity	0.6667	NPC182222
Remote Similarity	0.6652	NPC321592
Remote Similarity	0.6652	NPC214142
Remote Similarity	0.6652	NPC319232
Remote Similarity	0.6652	NPC24370
Remote Similarity	0.6652	NPC54803
Remote Similarity	0.665	NPC102008
Remote Similarity	0.665	NPC192315
Remote Similarity	0.6637	NPC223409
Remote Similarity	0.6636	NPC472098
Remote Similarity	0.6635	NPC470586
Remote Similarity	0.6633	NPC211997
Remote Similarity	0.6632	NPC177404
Remote Similarity	0.6622	NPC261251
Remote Similarity	0.6622	NPC118559
Remote Similarity	0.6622	NPC304307
Remote Similarity	0.6622	NPC124920
Remote Similarity	0.6622	NPC34580
Remote Similarity	0.662	NPC477110
Remote Similarity	0.662	NPC152768
Remote Similarity	0.662	NPC148183
Remote Similarity	0.6618	NPC106937
Remote Similarity	0.6618	NPC45850
Remote Similarity	0.6618	NPC123395
Remote Similarity	0.6617	NPC472323
Remote Similarity	0.6615	NPC95898
Remote Similarity	0.6609	NPC316224
Remote Similarity	0.66	NPC20249
Remote Similarity	0.6599	NPC133261
Remote Similarity	0.6597	NPC476118
Remote Similarity	0.6597	NPC473057
Remote Similarity	0.6592	NPC33949
Remote Similarity	0.6592	NPC100547
Remote Similarity	0.6585	NPC289299
Remote Similarity	0.6585	NPC276517
Remote Similarity	0.6585	NPC57994
Remote Similarity	0.6579	NPC322644
Remote Similarity	0.6575	NPC128115
Remote Similarity	0.6571	NPC200836
Remote Similarity	0.657	NPC306376
Remote Similarity	0.6567	NPC194040
Remote Similarity	0.6564	NPC259545
Remote Similarity	0.6562	NPC322135
Remote Similarity	0.6562	NPC95240
Remote Similarity	0.655	NPC284559
Remote Similarity	0.6549	NPC220852
Remote Similarity	0.6546	NPC126481
Remote Similarity	0.6544	NPC8022
Remote Similarity	0.6544	NPC469928
Remote Similarity	0.6544	NPC470799
Remote Similarity	0.654	NPC164374
Remote Similarity	0.654	NPC137929
Remote Similarity	0.6538	NPC280714
Remote Similarity	0.6538	NPC18487
Remote Similarity	0.6533	NPC314394
Remote Similarity	0.6533	NPC14288
Remote Similarity	0.6531	NPC303225
Remote Similarity	0.6531	NPC469938
Remote Similarity	0.6524	NPC211813
Remote Similarity	0.6524	NPC57398
Remote Similarity	0.6522	NPC156704
Remote Similarity	0.6522	NPC267928
Remote Similarity	0.652	NPC469390
Remote Similarity	0.6517	NPC295158
Remote Similarity	0.6513	NPC273532
Remote Similarity	0.6513	NPC14651
Remote Similarity	0.6513	NPC121658
Remote Similarity	0.651	NPC118511
Remote Similarity	0.6509	NPC477113
Remote Similarity	0.65	NPC54066
Remote Similarity	0.65	NPC143533
Remote Similarity	0.65	NPC472104
Remote Similarity	0.6497	NPC472122
Remote Similarity	0.6497	NPC24594
Remote Similarity	0.6495	NPC317430
Remote Similarity	0.6495	NPC476116
Remote Similarity	0.6493	NPC469440
Remote Similarity	0.6493	NPC475774
Remote Similarity	0.6493	NPC53144
Remote Similarity	0.6493	NPC165599
Remote Similarity	0.6489	NPC36168
Remote Similarity	0.6489	NPC26872
Remote Similarity	0.6485	NPC90415
Remote Similarity	0.6482	NPC15840
Remote Similarity	0.6479	NPC244741

Drug Structure

NPD5316 OpenBabel08211706322D 49 49 0 0 0 0 0 0 0 0999 V2000 0.5000 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -9.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -6.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -6.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -7.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -8.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -6.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -7.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -7.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.6962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -8.2942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.0981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -4.8301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.3660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.5000 -3.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -3.9641 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5000 -3.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -7.4282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.4282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -7.4282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.4282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -7.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 -8.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -9.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.4282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -8.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.4282 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -8.2942 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5617 -4.7400 0.0000 Mn 0 2 0 0 0 15 0 0 0 0 0 0 0.5000 -3.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -8.2942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -5.9282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -8.2942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3660 -6.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 -9.1603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 15 2 0 0 0 0 5 17 1 0 0 0 0 6 16 2 0 0 0 0 6 18 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 8 16 1 0 0 0 0 8 26 1 0 0 0 0 9 19 1 0 0 0 0 9 25 1 0 0 0 0 10 20 1 0 0 0 0 10 26 1 0 0 0 0 11 17 1 0 0 0 0 11 39 1 0 0 0 0 12 18 1 0 0 0 0 12 40 1 0 0 0 0 13 21 2 0 0 0 0 13 23 1 0 0 0 0 14 22 2 0 0 0 0 14 24 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 18 24 2 0 0 0 0 19 27 2 0 0 0 0 19 28 1 0 0 0 0 20 29 2 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 31 44 1 0 0 0 0 32 45 1 0 0 0 0 33 41 1 0 0 0 0 33 46 1 0 0 0 0 34 41 1 0 0 0 0 34 47 1 0 0 0 0 35 41 2 0 0 0 0 36 42 1 0 0 0 0 36 48 1 0 0 0 0 37 42 1 0 0 0 0 37 49 1 0 0 0 0 38 42 2 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 M CHG 3 28 -1 30 -1 43 2 M END $$$$

External Identifiers

TTD
DrugBank	DB06796
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number	155319-91-8

Drug Properties

Molecular Weight	636.12
ALogP	-2.9766
MLogP	1.68
XLogP	-5.184
HDA	16
HBD	6
Rotatable Bonds	27
TPSA	306.12
RO5 Violation	3