NPASS drugs

Drug Information

Drug ID:	NPD4811
Drug Name:	imisopasem manganese (dermatological, psoriasis/atopic dermatitis), ActivBiotics
Molecular Formula:	C21H35N5
Canonical SMILES:	C1CN[C@@H]2CCCC[C@H]2NCc2nc(CN[C@H]3[C@H](N1)CCCC3)ccc2
Standard InCHI:	InChI=1S/C21H35N5/c1-3-10-20-18(8-1)22-12-13-23-19-9-2-4-11-21(19)25-15-17-7-5-6-16(26-17)14-24-20/h5-7,18-25H,1-4,8-15H2/t18-,19-,20-,21-/m1/s1
Standard InCHIKey:	MTQZSJFDXWEENV-XRXFAXGQSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4811

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	794
0.1-0.2	10543
0.2-0.3	13096
0.3-0.4	2938
0.4-0.5	1766
0.5-0.6	1222
0.6-0.7	432
0.7-0.8	98
0.8-0.85	1
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	0.8182	NPC143156
Intermediate Similarity	0.7982	NPC213774
Intermediate Similarity	0.7852	NPC325252
Intermediate Similarity	0.781	NPC88097
Intermediate Similarity	0.766	NPC204141
Intermediate Similarity	0.7647	NPC198988
Intermediate Similarity	0.7634	NPC245244
Intermediate Similarity	0.7634	NPC146373
Intermediate Similarity	0.7634	NPC166424
Intermediate Similarity	0.7619	NPC221786
Intermediate Similarity	0.7619	NPC474880
Intermediate Similarity	0.7619	NPC475990
Intermediate Similarity	0.7603	NPC231655
Intermediate Similarity	0.7591	NPC218268
Intermediate Similarity	0.7557	NPC27740
Intermediate Similarity	0.75	NPC54102
Intermediate Similarity	0.75	NPC162689
Intermediate Similarity	0.745	NPC229173
Intermediate Similarity	0.7447	NPC63157
Intermediate Similarity	0.7447	NPC473868
Intermediate Similarity	0.7422	NPC81561
Intermediate Similarity	0.7376	NPC115611
Intermediate Similarity	0.7376	NPC2949
Intermediate Similarity	0.7376	NPC59084
Intermediate Similarity	0.7347	NPC325903
Intermediate Similarity	0.7344	NPC148140
Intermediate Similarity	0.7333	NPC89490
Intermediate Similarity	0.7329	NPC33421
Intermediate Similarity	0.731	NPC21605
Intermediate Similarity	0.7297	NPC476219
Intermediate Similarity	0.7293	NPC122718
Intermediate Similarity	0.7286	NPC125746
Intermediate Similarity	0.7286	NPC314102
Intermediate Similarity	0.7286	NPC251722
Intermediate Similarity	0.7279	NPC475105
Intermediate Similarity	0.7279	NPC329896
Intermediate Similarity	0.7279	NPC475090
Intermediate Similarity	0.7273	NPC320863
Intermediate Similarity	0.7273	NPC20144
Intermediate Similarity	0.7254	NPC469780
Intermediate Similarity	0.7254	NPC469784
Intermediate Similarity	0.7254	NPC469768
Intermediate Similarity	0.7254	NPC469783
Intermediate Similarity	0.7254	NPC469779
Intermediate Similarity	0.7254	NPC469761
Intermediate Similarity	0.7254	NPC469767
Intermediate Similarity	0.7254	NPC284635
Intermediate Similarity	0.725	NPC83987
Intermediate Similarity	0.7226	NPC282398
Intermediate Similarity	0.7226	NPC22079
Intermediate Similarity	0.7218	NPC46358
Intermediate Similarity	0.7209	NPC476566
Intermediate Similarity	0.7203	NPC469766
Intermediate Similarity	0.7192	NPC469811
Intermediate Similarity	0.7185	NPC250361
Intermediate Similarity	0.7181	NPC476297
Intermediate Similarity	0.7174	NPC101165
Intermediate Similarity	0.7174	NPC475450
Intermediate Similarity	0.7174	NPC471322
Intermediate Similarity	0.7172	NPC470440
Intermediate Similarity	0.7164	NPC476322
Intermediate Similarity	0.7161	NPC474897
Intermediate Similarity	0.7154	NPC471402
Intermediate Similarity	0.7154	NPC297486
Intermediate Similarity	0.7154	NPC240136
Intermediate Similarity	0.7152	NPC56765
Intermediate Similarity	0.7143	NPC321911
Intermediate Similarity	0.7143	NPC41174
Intermediate Similarity	0.7123	NPC63545
Intermediate Similarity	0.7122	NPC473930
Intermediate Similarity	0.7121	NPC215519
Intermediate Similarity	0.7099	NPC91958
Intermediate Similarity	0.7092	NPC96102
Intermediate Similarity	0.709	NPC290094
Intermediate Similarity	0.7086	NPC167635
Intermediate Similarity	0.7086	NPC193740
Intermediate Similarity	0.708	NPC473762
Intermediate Similarity	0.7075	NPC179787
Intermediate Similarity	0.7075	NPC201380
Intermediate Similarity	0.7068	NPC182570
Intermediate Similarity	0.7068	NPC48564
Intermediate Similarity	0.7068	NPC265605
Intermediate Similarity	0.7063	NPC73767
Intermediate Similarity	0.7059	NPC470203
Intermediate Similarity	0.705	NPC82295
Intermediate Similarity	0.7047	NPC470233
Intermediate Similarity	0.7042	NPC84911
Intermediate Similarity	0.7042	NPC105127
Intermediate Similarity	0.704	NPC302790
Intermediate Similarity	0.7029	NPC476131
Intermediate Similarity	0.7029	NPC473587
Intermediate Similarity	0.702	NPC476464
Intermediate Similarity	0.7013	NPC21174
Intermediate Similarity	0.7013	NPC317105
Intermediate Similarity	0.7013	NPC247987
Intermediate Similarity	0.7013	NPC271797
Intermediate Similarity	0.7008	NPC27802
Intermediate Similarity	0.7007	NPC288838
Intermediate Similarity	0.7	NPC84268
Remote Similarity	0.6993	NPC122141
Remote Similarity	0.6993	NPC470204
Remote Similarity	0.698	NPC53947
Remote Similarity	0.698	NPC40070
Remote Similarity	0.6978	NPC69914
Remote Similarity	0.6978	NPC475428
Remote Similarity	0.6972	NPC261195
Remote Similarity	0.6972	NPC29886
Remote Similarity	0.697	NPC143603
Remote Similarity	0.6947	NPC313449
Remote Similarity	0.6944	NPC315348
Remote Similarity	0.6944	NPC110126
Remote Similarity	0.6944	NPC104483
Remote Similarity	0.6944	NPC316811
Remote Similarity	0.6944	NPC32002
Remote Similarity	0.6934	NPC169625
Remote Similarity	0.6934	NPC202957
Remote Similarity	0.6929	NPC256893
Remote Similarity	0.6929	NPC179365
Remote Similarity	0.6928	NPC206819
Remote Similarity	0.6928	NPC318065
Remote Similarity	0.6928	NPC41257
Remote Similarity	0.6905	NPC76540
Remote Similarity	0.6899	NPC201634
Remote Similarity	0.6897	NPC279081
Remote Similarity	0.6892	NPC143872
Remote Similarity	0.6889	NPC329825
Remote Similarity	0.6884	NPC471313
Remote Similarity	0.6884	NPC471311
Remote Similarity	0.6879	NPC317430
Remote Similarity	0.6875	NPC280852
Remote Similarity	0.6875	NPC169433
Remote Similarity	0.6867	NPC24678
Remote Similarity	0.6867	NPC105818
Remote Similarity	0.6863	NPC216643
Remote Similarity	0.6863	NPC469897
Remote Similarity	0.6863	NPC286427
Remote Similarity	0.6846	NPC477134
Remote Similarity	0.6839	NPC225018
Remote Similarity	0.6829	NPC472294
Remote Similarity	0.6828	NPC312092
Remote Similarity	0.6824	NPC469525
Remote Similarity	0.6824	NPC314372
Remote Similarity	0.6812	NPC476140
Remote Similarity	0.6812	NPC469949
Remote Similarity	0.6803	NPC190296
Remote Similarity	0.68	NPC2272
Remote Similarity	0.68	NPC37548
Remote Similarity	0.68	NPC288445
Remote Similarity	0.6781	NPC230002
Remote Similarity	0.6776	NPC469786
Remote Similarity	0.6776	NPC469760
Remote Similarity	0.6776	NPC25008
Remote Similarity	0.6776	NPC73952
Remote Similarity	0.6776	NPC259644
Remote Similarity	0.6776	NPC469763
Remote Similarity	0.6776	NPC469765
Remote Similarity	0.6774	NPC44773
Remote Similarity	0.6774	NPC215584
Remote Similarity	0.6769	NPC235843
Remote Similarity	0.6769	NPC296163
Remote Similarity	0.6753	NPC236711
Remote Similarity	0.675	NPC472123
Remote Similarity	0.675	NPC161861
Remote Similarity	0.6736	NPC216159
Remote Similarity	0.6735	NPC476454
Remote Similarity	0.6733	NPC470111
Remote Similarity	0.6732	NPC70922
Remote Similarity	0.6732	NPC80597
Remote Similarity	0.6732	NPC120070
Remote Similarity	0.6732	NPC212376
Remote Similarity	0.6732	NPC211572
Remote Similarity	0.6732	NPC75540
Remote Similarity	0.6711	NPC159856
Remote Similarity	0.671	NPC92796
Remote Similarity	0.671	NPC135141
Remote Similarity	0.6696	NPC229477
Remote Similarity	0.6694	NPC291610
Remote Similarity	0.6692	NPC192209
Remote Similarity	0.669	NPC150259
Remote Similarity	0.6688	NPC469785
Remote Similarity	0.6688	NPC90723
Remote Similarity	0.6667	NPC255229
Remote Similarity	0.6667	NPC81229
Remote Similarity	0.6667	NPC63751
Remote Similarity	0.6667	NPC232798
Remote Similarity	0.6667	NPC470205
Remote Similarity	0.6667	NPC474958
Remote Similarity	0.6646	NPC2165
Remote Similarity	0.6646	NPC195507
Remote Similarity	0.6645	NPC469762
Remote Similarity	0.6644	NPC104049
Remote Similarity	0.6644	NPC242556
Remote Similarity	0.6643	NPC278451
Remote Similarity	0.6625	NPC194411
Remote Similarity	0.6624	NPC194881
Remote Similarity	0.6623	NPC471957
Remote Similarity	0.6623	NPC38736
Remote Similarity	0.6623	NPC470507
Remote Similarity	0.6623	NPC114209
Remote Similarity	0.6618	NPC475915

Drug Structure

NPD4811 OpenBabel08211705272D 30 33 0 0 1 0 0 0 0 0999 V2000 5.7341 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2332 -2.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7345 0.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 -1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7024 3.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5165 3.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1087 2.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8592 -1.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2286 -2.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8600 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4162 -1.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 -2.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8989 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9381 2.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 1.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9847 -0.5048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1822 -1.7403 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9851 0.5052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4116 -0.9231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1100 -1.0100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1878 -1.6347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1099 1.0105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1877 1.6356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3136 -0.4316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4921 -0.6986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3138 0.4317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9843 -0.0001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 16 1 0 0 0 0 7 17 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 26 2 0 0 0 0 17 26 1 0 0 0 0 18 8 1 1 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 9 1 6 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 10 1 6 0 0 0 20 24 1 0 0 0 0 21 11 1 1 0 0 0 21 25 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012262
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	357.29
ALogP	-4.1408
MLogP	3.22
XLogP	2.386
HDA	5
HBD	4
Rotatable Bonds	0
TPSA	61.01
RO5 Violation	0