NPASS drugs

Drug Information

Drug ID:	NPD2850
Drug Name:	BACE-1 inhibitors (Alzheimer's disease), Merck & Co
Molecular Formula:	C18H18N4OS
Canonical SMILES:	CC#Cc1cncc(c1)c1csc(c1)C1(C)NC(=N)N(C(=O)C1)C
Standard InCHI:	InChI=1S/C18H18N4OS/c1-4-5-12-6-13(10-20-9-12)14-7-15(24-11-14)18(2)8-16(23)22(3)17(19)21-18/h6-7,9-11H,8H2,1-3H3,(H2,19,21)
Standard InCHIKey:	IKFZEHQGULJMKI-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2850

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	441
0.1-0.2	5671
0.2-0.3	17556
0.3-0.4	3838
0.4-0.5	1820
0.5-0.6	1302
0.6-0.7	262
0.7-0.8	0
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
Remote Similarity	0.6914	NPC65408
Remote Similarity	0.6789	NPC19170
Remote Similarity	0.6769	NPC16659
Remote Similarity	0.6753	NPC240088
Remote Similarity	0.6753	NPC473380
Remote Similarity	0.6718	NPC265710
Remote Similarity	0.67	NPC294693
Remote Similarity	0.67	NPC103119
Remote Similarity	0.6697	NPC297862
Remote Similarity	0.6683	NPC141612
Remote Similarity	0.6683	NPC135601
Remote Similarity	0.6683	NPC17273
Remote Similarity	0.6634	NPC272483
Remote Similarity	0.6613	NPC200214
Remote Similarity	0.6603	NPC143325
Remote Similarity	0.6602	NPC474389
Remote Similarity	0.6599	NPC164228
Remote Similarity	0.658	NPC91895
Remote Similarity	0.6579	NPC470203
Remote Similarity	0.6574	NPC470731
Remote Similarity	0.6562	NPC56233
Remote Similarity	0.6545	NPC253987
Remote Similarity	0.6545	NPC327095
Remote Similarity	0.6545	NPC312942
Remote Similarity	0.6535	NPC255909
Remote Similarity	0.6526	NPC470204
Remote Similarity	0.6516	NPC476817
Remote Similarity	0.6516	NPC40455
Remote Similarity	0.6507	NPC469308
Remote Similarity	0.6493	NPC88115
Remote Similarity	0.6474	NPC245244
Remote Similarity	0.6474	NPC166424
Remote Similarity	0.6474	NPC146373
Remote Similarity	0.6471	NPC470233
Remote Similarity	0.6471	NPC216713
Remote Similarity	0.6468	NPC99939
Remote Similarity	0.6468	NPC308931
Remote Similarity	0.6465	NPC11126
Remote Similarity	0.6441	NPC101165
Remote Similarity	0.6441	NPC471322
Remote Similarity	0.6429	NPC161861
Remote Similarity	0.6422	NPC470732
Remote Similarity	0.6421	NPC469897
Remote Similarity	0.6418	NPC477003
Remote Similarity	0.6418	NPC467063
Remote Similarity	0.6418	NPC228835
Remote Similarity	0.6415	NPC473376
Remote Similarity	0.6398	NPC106757
Remote Similarity	0.6395	NPC329825
Remote Similarity	0.6383	NPC470823
Remote Similarity	0.6382	NPC248462
Remote Similarity	0.6373	NPC271797
Remote Similarity	0.6373	NPC21174
Remote Similarity	0.6355	NPC469359
Remote Similarity	0.6354	NPC470680
Remote Similarity	0.6354	NPC100104
Remote Similarity	0.6344	NPC143872
Remote Similarity	0.6337	NPC21429
Remote Similarity	0.633	NPC473878
Remote Similarity	0.6329	NPC474180
Remote Similarity	0.6329	NPC188821
Remote Similarity	0.6326	NPC116555
Remote Similarity	0.6322	NPC476322
Remote Similarity	0.6322	NPC27740
Remote Similarity	0.6318	NPC191415
Remote Similarity	0.6316	NPC165743
Remote Similarity	0.6316	NPC476219
Remote Similarity	0.631	NPC471957
Remote Similarity	0.6308	NPC49217
Remote Similarity	0.6302	NPC474492
Remote Similarity	0.6296	NPC217021
Remote Similarity	0.6296	NPC470679
Remote Similarity	0.629	NPC470440
Remote Similarity	0.6289	NPC478184
Remote Similarity	0.6289	NPC478182
Remote Similarity	0.6288	NPC63279
Remote Similarity	0.6275	NPC94752
Remote Similarity	0.6271	NPC89490
Remote Similarity	0.6269	NPC122141
Remote Similarity	0.6261	NPC297642
Remote Similarity	0.625	NPC248454
Remote Similarity	0.625	NPC169625
Remote Similarity	0.625	NPC202957
Remote Similarity	0.6244	NPC17059
Remote Similarity	0.6244	NPC23476
Remote Similarity	0.6244	NPC474259
Remote Similarity	0.6244	NPC477415
Remote Similarity	0.6244	NPC173344
Remote Similarity	0.6243	NPC48564
Remote Similarity	0.6243	NPC182570
Remote Similarity	0.6243	NPC265605
Remote Similarity	0.6243	NPC40070
Remote Similarity	0.6237	NPC194881
Remote Similarity	0.6237	NPC225018
Remote Similarity	0.6236	NPC329896
Remote Similarity	0.6236	NPC475090
Remote Similarity	0.6236	NPC475105
Remote Similarity	0.6232	NPC476460
Remote Similarity	0.6231	NPC317054
Remote Similarity	0.6228	NPC470730
Remote Similarity	0.6228	NPC477175
Remote Similarity	0.6224	NPC114637
Remote Similarity	0.6216	NPC149014
Remote Similarity	0.6215	NPC317701
Remote Similarity	0.621	NPC153980
Remote Similarity	0.621	NPC6865
Remote Similarity	0.6209	NPC34837
Remote Similarity	0.6207	NPC102755
Remote Similarity	0.6203	NPC204141
Remote Similarity	0.6203	NPC314372
Remote Similarity	0.6201	NPC475969
Remote Similarity	0.6201	NPC475859
Remote Similarity	0.6201	NPC69914
Remote Similarity	0.6196	NPC73767
Remote Similarity	0.6196	NPC110126
Remote Similarity	0.6184	NPC268966
Remote Similarity	0.6183	NPC190296
Remote Similarity	0.6182	NPC54744
Remote Similarity	0.6176	NPC108011
Remote Similarity	0.6175	NPC66699
Remote Similarity	0.6169	NPC157583
Remote Similarity	0.6169	NPC84827
Remote Similarity	0.6169	NPC14113
Remote Similarity	0.6169	NPC284775
Remote Similarity	0.6169	NPC64436
Remote Similarity	0.6169	NPC145885
Remote Similarity	0.6164	NPC72956
Remote Similarity	0.6163	NPC91958
Remote Similarity	0.6162	NPC469784
Remote Similarity	0.6162	NPC469768
Remote Similarity	0.6162	NPC469783
Remote Similarity	0.6162	NPC469779
Remote Similarity	0.6162	NPC469780
Remote Similarity	0.6162	NPC469767
Remote Similarity	0.6162	NPC469761
Remote Similarity	0.6161	NPC77022
Remote Similarity	0.6158	NPC105818
Remote Similarity	0.6158	NPC307191
Remote Similarity	0.6158	NPC24678
Remote Similarity	0.6154	NPC473763
Remote Similarity	0.6154	NPC117244
Remote Similarity	0.6146	NPC476297
Remote Similarity	0.6146	NPC133003
Remote Similarity	0.6145	NPC476131
Remote Similarity	0.614	NPC138562
Remote Similarity	0.6139	NPC213468
Remote Similarity	0.6138	NPC201380
Remote Similarity	0.6138	NPC179787
Remote Similarity	0.6136	NPC75726
Remote Similarity	0.6136	NPC110602
Remote Similarity	0.6136	NPC31385
Remote Similarity	0.6134	NPC293487
Remote Similarity	0.6134	NPC80681
Remote Similarity	0.6133	NPC216221
Remote Similarity	0.6129	NPC469766
Remote Similarity	0.6129	NPC175916
Remote Similarity	0.6127	NPC163055
Remote Similarity	0.6122	NPC265100
Remote Similarity	0.6122	NPC78375
Remote Similarity	0.6122	NPC476446
Remote Similarity	0.6122	NPC469813
Remote Similarity	0.6117	NPC467188
Remote Similarity	0.6117	NPC285731
Remote Similarity	0.6117	NPC476527
Remote Similarity	0.6111	NPC282398
Remote Similarity	0.6105	NPC240136
Remote Similarity	0.6105	NPC321911
Remote Similarity	0.6105	NPC471402
Remote Similarity	0.6105	NPC297486
Remote Similarity	0.6095	NPC221726
Remote Similarity	0.6095	NPC225622
Remote Similarity	0.6095	NPC304203
Remote Similarity	0.6095	NPC477414
Remote Similarity	0.6094	NPC469765
Remote Similarity	0.6094	NPC469786
Remote Similarity	0.6094	NPC25008
Remote Similarity	0.6094	NPC259644
Remote Similarity	0.6094	NPC469763
Remote Similarity	0.6094	NPC469760
Remote Similarity	0.6094	NPC73952
Remote Similarity	0.6094	NPC251391
Remote Similarity	0.6093	NPC471617
Remote Similarity	0.6091	NPC42372
Remote Similarity	0.6091	NPC124636
Remote Similarity	0.6091	NPC320968
Remote Similarity	0.6089	NPC474195
Remote Similarity	0.6087	NPC477176
Remote Similarity	0.6087	NPC84911
Remote Similarity	0.6087	NPC314102
Remote Similarity	0.6087	NPC105127
Remote Similarity	0.6087	NPC470729
Remote Similarity	0.6087	NPC251722
Remote Similarity	0.6085	NPC63545
Remote Similarity	0.6082	NPC167635
Remote Similarity	0.6082	NPC193740
Remote Similarity	0.608	NPC290094
Remote Similarity	0.6079	NPC64216
Remote Similarity	0.6073	NPC148592
Remote Similarity	0.6073	NPC53947
Remote Similarity	0.6071	NPC475736

Drug Structure

NPD2850 OpenBabel08211702562D 26 28 0 0 1 0 0 0 0 0999 V2000 3.9509 4.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 -1.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2463 1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9509 3.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9509 2.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0849 0.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3053 -0.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3461 -1.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8169 0.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9509 -0.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1143 -1.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9509 1.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0849 -0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2188 -0.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6362 -1.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9754 -0.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6293 0.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -0.9336 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2710 1.7107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8169 -0.2017 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 -1.6170 0.6207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9631 -0.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 -1.9041 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9003 2.4879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9877 0.1564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 18 1 0 0 0 0 3 22 1 0 0 0 0 4 5 3 0 0 0 0 5 12 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 20 2 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 11 14 2 0 0 0 0 11 24 1 0 0 0 0 13 14 1 0 0 0 0 15 18 1 0 0 0 0 15 24 1 0 0 0 0 16 22 1 0 0 0 0 16 23 2 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 19 25 1 0 0 0 0 21 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012275
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	338.12
ALogP	1.5217
MLogP	2.78
XLogP	2.992
HDA	5
HBD	2
Rotatable Bonds	4
TPSA	97.32
RO5 Violation	0