NPASS drugs

Drug Information

Drug ID:	NPD4547
Drug Name:	Latrepirdine
Molecular Formula:	C21H25N3
Canonical SMILES:	CN1CCc2c(C1)c1cc(C)ccc1n2CCc1ccc(nc1)C
Standard InCHI:	InChI=1S/C21H25N3/c1-15-4-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-5-16(2)22-13-17/h4-7,12-13H,8-11,14H2,1-3H3
Standard InCHIKey:	JNODQFNWMXFMEV-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4547

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	748
0.1-0.2	6583
0.2-0.3	14671
0.3-0.4	4939
0.4-0.5	1573
0.5-0.6	1264
0.6-0.7	745
0.7-0.8	290
0.8-0.85	67
0.85-0.9	7
0.9-0.95	3
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
High Similarity	0.9306	NPC40070
High Similarity	0.9209	NPC314102
High Similarity	0.9209	NPC251722
High Similarity	0.8803	NPC150259
High Similarity	0.8741	NPC169433
High Similarity	0.8725	NPC470233
High Similarity	0.863	NPC20144
High Similarity	0.8627	NPC215584
High Similarity	0.8627	NPC44773
High Similarity	0.8523	NPC470111
Intermediate Similarity	0.8442	NPC56765
Intermediate Similarity	0.8425	NPC73767
Intermediate Similarity	0.8425	NPC110126
Intermediate Similarity	0.8406	NPC46358
Intermediate Similarity	0.84	NPC21605
Intermediate Similarity	0.84	NPC179787
Intermediate Similarity	0.84	NPC201380
Intermediate Similarity	0.8397	NPC90723
Intermediate Similarity	0.8397	NPC478182
Intermediate Similarity	0.8389	NPC86288
Intermediate Similarity	0.8367	NPC469767
Intermediate Similarity	0.8367	NPC469783
Intermediate Similarity	0.8367	NPC469761
Intermediate Similarity	0.8367	NPC469784
Intermediate Similarity	0.8367	NPC469768
Intermediate Similarity	0.8367	NPC469779
Intermediate Similarity	0.8367	NPC469780
Intermediate Similarity	0.8366	NPC476219
Intermediate Similarity	0.8345	NPC122718
Intermediate Similarity	0.8344	NPC321911
Intermediate Similarity	0.8333	NPC63545
Intermediate Similarity	0.8312	NPC51054
Intermediate Similarity	0.8311	NPC469766
Intermediate Similarity	0.8301	NPC325903
Intermediate Similarity	0.8299	NPC104483
Intermediate Similarity	0.8289	NPC53947
Intermediate Similarity	0.8288	NPC105127
Intermediate Similarity	0.8288	NPC84911
Intermediate Similarity	0.8278	NPC469811
Intermediate Similarity	0.8252	NPC69914
Intermediate Similarity	0.8219	NPC96102
Intermediate Similarity	0.8219	NPC261195
Intermediate Similarity	0.8219	NPC29886
Intermediate Similarity	0.8214	NPC476322
Intermediate Similarity	0.8212	NPC288838
Intermediate Similarity	0.8205	NPC318065
Intermediate Similarity	0.8205	NPC477591
Intermediate Similarity	0.8205	NPC206819
Intermediate Similarity	0.8205	NPC293487
Intermediate Similarity	0.8188	NPC215519
Intermediate Similarity	0.8182	NPC476131
Intermediate Similarity	0.8176	NPC88097
Intermediate Similarity	0.8176	NPC56233
Intermediate Similarity	0.8165	NPC478184
Intermediate Similarity	0.8141	NPC129721
Intermediate Similarity	0.8129	NPC265605
Intermediate Similarity	0.8129	NPC182570
Intermediate Similarity	0.8129	NPC48564
Intermediate Similarity	0.8121	NPC59084
Intermediate Similarity	0.8098	NPC280852
Intermediate Similarity	0.8067	NPC473868
Intermediate Similarity	0.8067	NPC63157
Intermediate Similarity	0.8065	NPC138842
Intermediate Similarity	0.8063	NPC478183
Intermediate Similarity	0.805	NPC317105
Intermediate Similarity	0.8043	NPC91958
Intermediate Similarity	0.8027	NPC198988
Intermediate Similarity	0.8026	NPC314372
Intermediate Similarity	0.8026	NPC285731
Intermediate Similarity	0.8025	NPC216643
Intermediate Similarity	0.8025	NPC286427
Intermediate Similarity	0.8025	NPC236711
Intermediate Similarity	0.8013	NPC476297
Intermediate Similarity	0.8013	NPC190296
Intermediate Similarity	0.8	NPC2949
Intermediate Similarity	0.8	NPC279081
Intermediate Similarity	0.8	NPC282398
Intermediate Similarity	0.7987	NPC478185
Intermediate Similarity	0.7987	NPC470203
Intermediate Similarity	0.7975	NPC41257
Intermediate Similarity	0.7971	NPC297486
Intermediate Similarity	0.7971	NPC471402
Intermediate Similarity	0.7971	NPC240136
Intermediate Similarity	0.7971	NPC81561
Intermediate Similarity	0.7963	NPC91895
Intermediate Similarity	0.7945	NPC179365
Intermediate Similarity	0.7945	NPC475450
Intermediate Similarity	0.7945	NPC82295
Intermediate Similarity	0.7943	NPC329825
Intermediate Similarity	0.7935	NPC105818
Intermediate Similarity	0.7935	NPC24678
Intermediate Similarity	0.7935	NPC33421
Intermediate Similarity	0.7933	NPC316811
Intermediate Similarity	0.7933	NPC315348
Intermediate Similarity	0.7933	NPC32002
Intermediate Similarity	0.7927	NPC471579
Intermediate Similarity	0.7925	NPC470204
Intermediate Similarity	0.7925	NPC122141
Intermediate Similarity	0.7914	NPC162689
Intermediate Similarity	0.7914	NPC82331
Intermediate Similarity	0.7914	NPC201634
Intermediate Similarity	0.7914	NPC54102
Intermediate Similarity	0.7899	NPC148140
Intermediate Similarity	0.7888	NPC195507
Intermediate Similarity	0.7888	NPC2165
Intermediate Similarity	0.7881	NPC230002
Intermediate Similarity	0.7881	NPC115611
Intermediate Similarity	0.7875	NPC225018
Intermediate Similarity	0.7862	NPC92796
Intermediate Similarity	0.7862	NPC135141
Intermediate Similarity	0.7857	NPC143872
Intermediate Similarity	0.7853	NPC194411
Intermediate Similarity	0.7853	NPC32534
Intermediate Similarity	0.7852	NPC325252
Intermediate Similarity	0.7834	NPC200214
Intermediate Similarity	0.7834	NPC73952
Intermediate Similarity	0.7834	NPC469763
Intermediate Similarity	0.7834	NPC469760
Intermediate Similarity	0.7834	NPC469765
Intermediate Similarity	0.7834	NPC25008
Intermediate Similarity	0.7834	NPC469786
Intermediate Similarity	0.7834	NPC259644
Intermediate Similarity	0.7831	NPC157583
Intermediate Similarity	0.7812	NPC81229
Intermediate Similarity	0.7812	NPC255229
Intermediate Similarity	0.7812	NPC229173
Intermediate Similarity	0.7808	NPC473587
Intermediate Similarity	0.7806	NPC471957
Intermediate Similarity	0.7792	NPC159856
Intermediate Similarity	0.7786	NPC143603
Intermediate Similarity	0.7785	NPC211572
Intermediate Similarity	0.7785	NPC80597
Intermediate Similarity	0.7785	NPC75540
Intermediate Similarity	0.7785	NPC212376
Intermediate Similarity	0.7785	NPC70922
Intermediate Similarity	0.7778	NPC146373
Intermediate Similarity	0.7778	NPC166424
Intermediate Similarity	0.7778	NPC245244
Intermediate Similarity	0.7771	NPC474958
Intermediate Similarity	0.777	NPC473930
Intermediate Similarity	0.777	NPC476566
Intermediate Similarity	0.7755	NPC475428
Intermediate Similarity	0.7755	NPC22079
Intermediate Similarity	0.775	NPC474880
Intermediate Similarity	0.775	NPC475990
Intermediate Similarity	0.775	NPC221786
Intermediate Similarity	0.774	NPC473762
Intermediate Similarity	0.7736	NPC476464
Intermediate Similarity	0.7711	NPC275305
Intermediate Similarity	0.7711	NPC37423
Intermediate Similarity	0.7708	NPC27740
Intermediate Similarity	0.7688	NPC231536
Intermediate Similarity	0.7679	NPC12649
Intermediate Similarity	0.7673	NPC34844
Intermediate Similarity	0.7669	NPC274229
Intermediate Similarity	0.7658	NPC470823
Intermediate Similarity	0.7654	NPC194881
Intermediate Similarity	0.764	NPC6436
Intermediate Similarity	0.7639	NPC290094
Intermediate Similarity	0.7628	NPC478186
Intermediate Similarity	0.7625	NPC469785
Intermediate Similarity	0.7619	NPC68354
Intermediate Similarity	0.761	NPC141926
Intermediate Similarity	0.7607	NPC194640
Intermediate Similarity	0.7605	NPC297034
Intermediate Similarity	0.7603	NPC250361
Intermediate Similarity	0.7584	NPC256893
Intermediate Similarity	0.7584	NPC101165
Intermediate Similarity	0.7578	NPC469762
Intermediate Similarity	0.7576	NPC63751
Intermediate Similarity	0.7574	NPC176199
Intermediate Similarity	0.7574	NPC215795
Intermediate Similarity	0.7564	NPC469525
Intermediate Similarity	0.7564	NPC470440
Intermediate Similarity	0.7547	NPC216713
Intermediate Similarity	0.7545	NPC477611
Intermediate Similarity	0.7532	NPC284635
Intermediate Similarity	0.753	NPC97343
Intermediate Similarity	0.753	NPC474897
Intermediate Similarity	0.7529	NPC255909
Intermediate Similarity	0.7529	NPC24864
Intermediate Similarity	0.7529	NPC314919
Intermediate Similarity	0.7515	NPC474561
Intermediate Similarity	0.7515	NPC237188
Intermediate Similarity	0.7515	NPC49954
Intermediate Similarity	0.75	NPC311276
Intermediate Similarity	0.75	NPC218268
Intermediate Similarity	0.75	NPC317054
Intermediate Similarity	0.75	NPC271797
Intermediate Similarity	0.75	NPC21174
Intermediate Similarity	0.7486	NPC265576
Intermediate Similarity	0.7483	NPC169625
Intermediate Similarity	0.7483	NPC202957
Intermediate Similarity	0.7471	NPC248462
Intermediate Similarity	0.747	NPC201700
Intermediate Similarity	0.7469	NPC193740
Intermediate Similarity	0.7469	NPC167635
Intermediate Similarity	0.7468	NPC312092
Intermediate Similarity	0.7464	NPC27802
Intermediate Similarity	0.7456	NPC203754

Drug Structure

NPD4547 OpenBabel08211705262D 24 27 0 0 0 0 0 0 0 0999 V2000 3.4026 -1.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8643 -2.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 3.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 -1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1815 -0.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3969 -0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8405 -1.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7261 -0.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 1.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 2.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8399 -0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 -0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4090 -1.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8397 2.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5212 -1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0798 -1.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 -0.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6806 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8401 1.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8402 -0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1935 -2.1965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 2.9111 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 15 1 0 0 0 0 2 16 1 0 0 0 0 3 23 1 0 0 0 0 4 7 2 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 22 1 0 0 0 0 14 19 1 0 0 0 0 14 23 1 0 0 0 0 16 22 2 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 24 1 0 0 0 0 21 24 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	319.20
ALogP	1.2126
MLogP	3.44
XLogP	4.51
HDA	3
HBD	0
Rotatable Bonds	6
TPSA	21.06
RO5 Violation	0