NPASS drugs

Drug Information

Drug ID:	NPD6451
Drug Name:	EUK-418
Molecular Formula:	C26H20N4
Canonical SMILES:	c1cc2[n-]c1/C=C1/C=CC(=N1)/C(=c1/cc/c(=C/C3=N/C(=C2/C2CC2)/C=C3)/[n-]1)/C1CC1
Standard InCHI:	InChI=1S/C26H20N4/c1-2-15(1)25-21-9-5-17(27-21)13-19-7-11-23(29-19)26(16-3-4-16)24-12-8-20(30-24)14-18-6-10-22(25)28-18/h5-16H,1-4H2/q-2/b17-13-,18-14-,19-13?,20-14?,25-21-,25-22?,26-23-,26-24?
Standard InCHIKey:	CKLWDSLCSYGKRP-QFRWUQJVSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6451

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	752
0.1-0.2	7976
0.2-0.3	15452
0.3-0.4	3690
0.4-0.5	1833
0.5-0.6	955
0.6-0.7	227
0.7-0.8	5
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	0.7313	NPC81561
Intermediate Similarity	0.7239	NPC148140
Intermediate Similarity	0.7132	NPC162689
Intermediate Similarity	0.7132	NPC54102
Intermediate Similarity	0.7029	NPC215519
Remote Similarity	0.6972	NPC250361
Remote Similarity	0.6966	NPC475450
Remote Similarity	0.695	NPC122718
Remote Similarity	0.6933	NPC59084
Remote Similarity	0.6929	NPC41174
Remote Similarity	0.6897	NPC475428
Remote Similarity	0.6897	NPC22079
Remote Similarity	0.6887	NPC63157
Remote Similarity	0.6887	NPC473868
Remote Similarity	0.6875	NPC473762
Remote Similarity	0.6861	NPC476566
Remote Similarity	0.6846	NPC150259
Remote Similarity	0.6828	NPC473587
Remote Similarity	0.6806	NPC278451
Remote Similarity	0.6803	NPC473930
Remote Similarity	0.6779	NPC218268
Remote Similarity	0.6755	NPC104483
Remote Similarity	0.6753	NPC469525
Remote Similarity	0.6735	NPC179365
Remote Similarity	0.6733	NPC314102
Remote Similarity	0.6733	NPC251722
Remote Similarity	0.6733	NPC105127
Remote Similarity	0.6719	NPC213774
Remote Similarity	0.6711	NPC198988
Remote Similarity	0.6711	NPC469779
Remote Similarity	0.6711	NPC2949
Remote Similarity	0.6711	NPC469767
Remote Similarity	0.6711	NPC284635
Remote Similarity	0.6711	NPC469780
Remote Similarity	0.6711	NPC469783
Remote Similarity	0.6711	NPC469784
Remote Similarity	0.6711	NPC469768
Remote Similarity	0.6711	NPC469761
Remote Similarity	0.6691	NPC297486
Remote Similarity	0.6691	NPC471402
Remote Similarity	0.6691	NPC240136
Remote Similarity	0.6667	NPC96102
Remote Similarity	0.6667	NPC21605
Remote Similarity	0.6667	NPC325252
Remote Similarity	0.6667	NPC469766
Remote Similarity	0.6645	NPC88097
Remote Similarity	0.6645	NPC110126
Remote Similarity	0.6645	NPC73767
Remote Similarity	0.6645	NPC86288
Remote Similarity	0.6643	NPC46358
Remote Similarity	0.6623	NPC84911
Remote Similarity	0.6623	NPC20144
Remote Similarity	0.6621	NPC476140
Remote Similarity	0.662	NPC182570
Remote Similarity	0.662	NPC265605
Remote Similarity	0.662	NPC48564
Remote Similarity	0.6619	NPC192209
Remote Similarity	0.6601	NPC115611
Remote Similarity	0.6582	NPC53947
Remote Similarity	0.6581	NPC242556
Remote Similarity	0.6561	NPC477134
Remote Similarity	0.6556	NPC29886
Remote Similarity	0.6556	NPC261195
Remote Similarity	0.6538	NPC204141
Remote Similarity	0.6536	NPC315348
Remote Similarity	0.6536	NPC312092
Remote Similarity	0.6536	NPC316811
Remote Similarity	0.6536	NPC32002
Remote Similarity	0.6528	NPC290094
Remote Similarity	0.6525	NPC91958
Remote Similarity	0.6513	NPC125746
Remote Similarity	0.6497	NPC288838
Remote Similarity	0.6494	NPC279081
Remote Similarity	0.6483	NPC27740
Remote Similarity	0.6481	NPC216643
Remote Similarity	0.6478	NPC33421
Remote Similarity	0.6478	NPC40070
Remote Similarity	0.6458	NPC329825
Remote Similarity	0.6456	NPC470111
Remote Similarity	0.6442	NPC474880
Remote Similarity	0.6442	NPC475990
Remote Similarity	0.6442	NPC221786
Remote Similarity	0.6438	NPC245244
Remote Similarity	0.6438	NPC166424
Remote Similarity	0.6438	NPC146373
Remote Similarity	0.6438	NPC470233
Remote Similarity	0.6433	NPC314372
Remote Similarity	0.6433	NPC285731
Remote Similarity	0.6419	NPC9856
Remote Similarity	0.6415	NPC124005
Remote Similarity	0.6415	NPC37548
Remote Similarity	0.6415	NPC2272
Remote Similarity	0.641	NPC190296
Remote Similarity	0.6402	NPC229173
Remote Similarity	0.64	NPC324611
Remote Similarity	0.64	NPC82295
Remote Similarity	0.6398	NPC200743
Remote Similarity	0.6398	NPC138842
Remote Similarity	0.6395	NPC169625
Remote Similarity	0.6395	NPC202957
Remote Similarity	0.6392	NPC143872
Remote Similarity	0.6387	NPC230002
Remote Similarity	0.6376	NPC329896
Remote Similarity	0.6376	NPC475090
Remote Similarity	0.6376	NPC475105
Remote Similarity	0.6375	NPC24678
Remote Similarity	0.6375	NPC105818
Remote Similarity	0.637	NPC476322
Remote Similarity	0.6364	NPC169433
Remote Similarity	0.6358	NPC476297
Remote Similarity	0.6358	NPC476219
Remote Similarity	0.6357	NPC143156
Remote Similarity	0.6333	NPC282398
Remote Similarity	0.6331	NPC296163
Remote Similarity	0.6331	NPC187036
Remote Similarity	0.6329	NPC159856
Remote Similarity	0.6329	NPC470440
Remote Similarity	0.6325	NPC317105
Remote Similarity	0.6322	NPC117027
Remote Similarity	0.6319	NPC51054
Remote Similarity	0.6312	NPC187951
Remote Similarity	0.6309	NPC89490
Remote Similarity	0.6304	NPC27802
Remote Similarity	0.6296	NPC469765
Remote Similarity	0.6296	NPC469760
Remote Similarity	0.6296	NPC469763
Remote Similarity	0.6296	NPC469786
Remote Similarity	0.6296	NPC259644
Remote Similarity	0.6296	NPC73952
Remote Similarity	0.6296	NPC25008
Remote Similarity	0.6294	NPC143603
Remote Similarity	0.6291	NPC256893
Remote Similarity	0.6289	NPC478186
Remote Similarity	0.6289	NPC129042
Remote Similarity	0.6289	NPC63545
Remote Similarity	0.6282	NPC238499
Remote Similarity	0.628	NPC286427
Remote Similarity	0.628	NPC316910
Remote Similarity	0.6273	NPC148592
Remote Similarity	0.6272	NPC474897
Remote Similarity	0.6258	NPC70922
Remote Similarity	0.6258	NPC212376
Remote Similarity	0.6258	NPC211572
Remote Similarity	0.6258	NPC471458
Remote Similarity	0.6258	NPC477815
Remote Similarity	0.6258	NPC80597
Remote Similarity	0.6258	NPC75540
Remote Similarity	0.6258	NPC470507
Remote Similarity	0.6258	NPC38736
Remote Similarity	0.625	NPC201380
Remote Similarity	0.625	NPC326479
Remote Similarity	0.625	NPC179787
Remote Similarity	0.625	NPC469811
Remote Similarity	0.625	NPC471957
Remote Similarity	0.6242	NPC318065
Remote Similarity	0.6242	NPC92796
Remote Similarity	0.6242	NPC41257
Remote Similarity	0.6242	NPC56765
Remote Similarity	0.6242	NPC471311
Remote Similarity	0.6242	NPC277157
Remote Similarity	0.6242	NPC6436
Remote Similarity	0.6242	NPC471313
Remote Similarity	0.6242	NPC135141
Remote Similarity	0.6242	NPC206819
Remote Similarity	0.6235	NPC201634
Remote Similarity	0.6228	NPC469541
Remote Similarity	0.6225	NPC69914
Remote Similarity	0.622	NPC184476
Remote Similarity	0.622	NPC469785
Remote Similarity	0.622	NPC476464
Remote Similarity	0.622	NPC285469
Remote Similarity	0.6211	NPC321911
Remote Similarity	0.6204	NPC302790
Remote Similarity	0.6199	NPC477611
Remote Similarity	0.6196	NPC200214
Remote Similarity	0.6196	NPC325903
Remote Similarity	0.6184	NPC101165
Remote Similarity	0.6182	NPC469762
Remote Similarity	0.6182	NPC299594
Remote Similarity	0.6168	NPC470203
Remote Similarity	0.6159	NPC476131
Remote Similarity	0.6154	NPC49217
Remote Similarity	0.6154	NPC160105
Remote Similarity	0.6145	NPC473666
Remote Similarity	0.6139	NPC476454
Remote Similarity	0.6135	NPC470823
Remote Similarity	0.6135	NPC216713
Remote Similarity	0.6131	NPC476118
Remote Similarity	0.6131	NPC271797
Remote Similarity	0.6131	NPC21174
Remote Similarity	0.6131	NPC162799
Remote Similarity	0.6131	NPC90723
Remote Similarity	0.6118	NPC46359
Remote Similarity	0.6111	NPC264580
Remote Similarity	0.6108	NPC470204
Remote Similarity	0.6108	NPC473320
Remote Similarity	0.6108	NPC255229
Remote Similarity	0.6108	NPC81229
Remote Similarity	0.6102	NPC472294
Remote Similarity	0.6098	NPC281094

Drug Structure

NPD6451 OpenBabel08211710072D 30 36 0 0 0 0 0 0 0 0999 V2000 5.2597 0.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7567 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3829 0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3824 1.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6136 3.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 3.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8712 -1.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2503 2.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2487 -0.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5063 2.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5079 -0.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8725 3.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 -1.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2546 0.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5122 0.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7428 2.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7411 -1.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 2.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 -1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7476 1.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7468 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0044 1.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0052 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2495 0.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5071 0.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7424 1.7403 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 1.7416 -0.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 1.7411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 16 1 0 0 0 0 5 9 2 0 0 0 0 5 17 1 0 0 0 0 6 10 2 0 0 0 0 6 18 1 0 0 0 0 7 11 2 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 20 2 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 2 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 2 0 0 0 0 20 30 1 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 22 28 2 0 0 0 0 23 26 2 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 M CHG 2 27 -1 30 -1 M END $$$$

External Identifiers

TTD	DIB005303
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	388.17
ALogP	1.0171
MLogP	3.88
XLogP	2.564
HDA	4
HBD	0
Rotatable Bonds	2
TPSA	24.72
RO5 Violation	0