NPASS drugs

Drug Information

Drug ID:	NPD2165
Drug Name:	AQ-13
Molecular Formula:	C16H22ClN3
Canonical SMILES:	CCN(CCCNc1ccnc2c1ccc(c2)Cl)CC
Standard InCHI:	InChI=1S/C16H22ClN3/c1-3-20(4-2)11-5-9-18-15-8-10-19-16-12-13(17)6-7-14(15)16/h6-8,10,12H,3-5,9,11H2,1-2H3,(H,18,19)
Standard InCHIKey:	NCPLTAGJJVCHOW-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2165

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	788
0.1-0.2	10869
0.2-0.3	12859
0.3-0.4	3046
0.4-0.5	1408
0.5-0.6	1138
0.6-0.7	578
0.7-0.8	185
0.8-0.85	16
0.85-0.9	2
0.9-0.95	0
0.95-1	1

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	0.9931	NPC476464
High Similarity	0.8767	NPC315348
High Similarity	0.8767	NPC32002
Intermediate Similarity	0.8146	NPC73767
Intermediate Similarity	0.8146	NPC110126
Intermediate Similarity	0.8133	NPC314102
Intermediate Similarity	0.8133	NPC251722
Intermediate Similarity	0.8112	NPC46358
Intermediate Similarity	0.8092	NPC469780
Intermediate Similarity	0.8092	NPC469767
Intermediate Similarity	0.8092	NPC469783
Intermediate Similarity	0.8092	NPC469779
Intermediate Similarity	0.8092	NPC469761
Intermediate Similarity	0.8092	NPC469784
Intermediate Similarity	0.8092	NPC469768
Intermediate Similarity	0.8063	NPC477591
Intermediate Similarity	0.8039	NPC469766
Intermediate Similarity	0.8013	NPC84911
Intermediate Similarity	0.8013	NPC105127
Intermediate Similarity	0.7947	NPC96102
Intermediate Similarity	0.7947	NPC261195
Intermediate Similarity	0.7947	NPC29886
Intermediate Similarity	0.7929	NPC314919
Intermediate Similarity	0.7922	NPC476454
Intermediate Similarity	0.7919	NPC82295
Intermediate Similarity	0.7848	NPC321911
Intermediate Similarity	0.784	NPC56765
Intermediate Similarity	0.7799	NPC53947
Intermediate Similarity	0.7785	NPC201380
Intermediate Similarity	0.7785	NPC469811
Intermediate Similarity	0.7785	NPC179787
Intermediate Similarity	0.7778	NPC150259
Intermediate Similarity	0.7771	NPC314372
Intermediate Similarity	0.7756	NPC190296
Intermediate Similarity	0.7755	NPC166424
Intermediate Similarity	0.7755	NPC245244
Intermediate Similarity	0.7755	NPC146373
Intermediate Similarity	0.775	NPC470233
Intermediate Similarity	0.7742	NPC59084
Intermediate Similarity	0.7742	NPC279081
Intermediate Similarity	0.7733	NPC282398
Intermediate Similarity	0.7733	NPC83381
Intermediate Similarity	0.7722	NPC288838
Intermediate Similarity	0.7722	NPC63545
Intermediate Similarity	0.7702	NPC325903
Intermediate Similarity	0.7697	NPC317105
Intermediate Similarity	0.7697	NPC90723
Intermediate Similarity	0.7692	NPC473868
Intermediate Similarity	0.7692	NPC63157
Intermediate Similarity	0.7688	NPC24678
Intermediate Similarity	0.7688	NPC105818
Intermediate Similarity	0.7688	NPC40070
Intermediate Similarity	0.7687	NPC27740
Intermediate Similarity	0.7662	NPC471312
Intermediate Similarity	0.7647	NPC198988
Intermediate Similarity	0.7628	NPC230002
Intermediate Similarity	0.7628	NPC2949
Intermediate Similarity	0.7622	NPC206819
Intermediate Similarity	0.7622	NPC318065
Intermediate Similarity	0.7619	NPC116961
Intermediate Similarity	0.761	NPC143872
Intermediate Similarity	0.7597	NPC325252
Intermediate Similarity	0.7593	NPC259644
Intermediate Similarity	0.7593	NPC73952
Intermediate Similarity	0.7593	NPC469763
Intermediate Similarity	0.7593	NPC200214
Intermediate Similarity	0.7593	NPC469760
Intermediate Similarity	0.7593	NPC469765
Intermediate Similarity	0.7593	NPC469786
Intermediate Similarity	0.7593	NPC25008
Intermediate Similarity	0.7574	NPC201634
Intermediate Similarity	0.7569	NPC81561
Intermediate Similarity	0.7562	NPC471957
Intermediate Similarity	0.7561	NPC286427
Intermediate Similarity	0.7547	NPC159856
Intermediate Similarity	0.7546	NPC70922
Intermediate Similarity	0.7546	NPC212376
Intermediate Similarity	0.7546	NPC80597
Intermediate Similarity	0.7546	NPC75540
Intermediate Similarity	0.7546	NPC211572
Intermediate Similarity	0.753	NPC470203
Intermediate Similarity	0.7517	NPC91958
Intermediate Similarity	0.7515	NPC41257
Intermediate Similarity	0.75	NPC148140
Intermediate Similarity	0.75	NPC169433
Intermediate Similarity	0.7486	NPC315617
Intermediate Similarity	0.7486	NPC316359
Intermediate Similarity	0.7483	NPC265605
Intermediate Similarity	0.7483	NPC182570
Intermediate Similarity	0.7483	NPC48564
Intermediate Similarity	0.7483	NPC89490
Intermediate Similarity	0.747	NPC215584
Intermediate Similarity	0.747	NPC470204
Intermediate Similarity	0.747	NPC44773
Intermediate Similarity	0.7455	NPC216643
Intermediate Similarity	0.7455	NPC236711
Intermediate Similarity	0.7453	NPC21605
Intermediate Similarity	0.7453	NPC470111
Intermediate Similarity	0.7452	NPC88097
Intermediate Similarity	0.7452	NPC316811
Intermediate Similarity	0.7451	NPC101165
Intermediate Similarity	0.745	NPC476322
Intermediate Similarity	0.7448	NPC240136
Intermediate Similarity	0.7448	NPC471402
Intermediate Similarity	0.7448	NPC297486
Intermediate Similarity	0.7439	NPC34844
Intermediate Similarity	0.7439	NPC476219
Intermediate Similarity	0.7439	NPC476297
Intermediate Similarity	0.7438	NPC86288
Intermediate Similarity	0.7434	NPC475105
Intermediate Similarity	0.7434	NPC475090
Intermediate Similarity	0.7434	NPC329896
Intermediate Similarity	0.7423	NPC470823
Intermediate Similarity	0.741	NPC135141
Intermediate Similarity	0.741	NPC92796
Intermediate Similarity	0.7405	NPC115611
Intermediate Similarity	0.7397	NPC143603
Intermediate Similarity	0.7394	NPC469785
Intermediate Similarity	0.7389	NPC316018
Intermediate Similarity	0.7389	NPC314058
Intermediate Similarity	0.7386	NPC22079
Intermediate Similarity	0.7378	NPC141926
Intermediate Similarity	0.7368	NPC82331
Intermediate Similarity	0.7365	NPC122141
Intermediate Similarity	0.7349	NPC469762
Intermediate Similarity	0.7342	NPC104483
Intermediate Similarity	0.7341	NPC474958
Intermediate Similarity	0.7338	NPC471322
Intermediate Similarity	0.7325	NPC125746
Intermediate Similarity	0.7317	NPC216713
Intermediate Similarity	0.7315	NPC41174
Intermediate Similarity	0.7312	NPC20144
Intermediate Similarity	0.731	NPC194411
Intermediate Similarity	0.7297	NPC215519
Intermediate Similarity	0.7294	NPC474561
Intermediate Similarity	0.7294	NPC49954
Intermediate Similarity	0.7284	NPC316069
Intermediate Similarity	0.7279	NPC54102
Intermediate Similarity	0.7279	NPC162689
Intermediate Similarity	0.7278	NPC311276
Intermediate Similarity	0.7267	NPC290094
Intermediate Similarity	0.7261	NPC218268
Intermediate Similarity	0.7256	NPC33421
Intermediate Similarity	0.7246	NPC129721
Intermediate Similarity	0.7241	NPC280852
Intermediate Similarity	0.7226	NPC256893
Intermediate Similarity	0.7226	NPC475450
Intermediate Similarity	0.7222	NPC204141
Intermediate Similarity	0.7222	NPC285731
Intermediate Similarity	0.7222	NPC470440
Intermediate Similarity	0.7219	NPC225018
Intermediate Similarity	0.7219	NPC122718
Intermediate Similarity	0.7219	NPC282231
Intermediate Similarity	0.7208	NPC476131
Intermediate Similarity	0.7203	NPC27802
Intermediate Similarity	0.7193	NPC160105
Intermediate Similarity	0.7188	NPC284635
Intermediate Similarity	0.7186	NPC51054
Intermediate Similarity	0.7186	NPC115049
Intermediate Similarity	0.7184	NPC471579
Intermediate Similarity	0.7184	NPC275305
Intermediate Similarity	0.7184	NPC37423
Intermediate Similarity	0.7176	NPC40779
Intermediate Similarity	0.7176	NPC478182
Intermediate Similarity	0.7176	NPC478184
Intermediate Similarity	0.7175	NPC233936
Intermediate Similarity	0.7169	NPC138842
Intermediate Similarity	0.7161	NPC69914
Intermediate Similarity	0.716	NPC279918
Intermediate Similarity	0.7151	NPC201700
Intermediate Similarity	0.7151	NPC63751
Intermediate Similarity	0.7135	NPC274229
Intermediate Similarity	0.7126	NPC477611
Intermediate Similarity	0.7124	NPC202957
Intermediate Similarity	0.7124	NPC169625
Intermediate Similarity	0.7124	NPC250361
Intermediate Similarity	0.7102	NPC68354
Intermediate Similarity	0.7101	NPC475990
Intermediate Similarity	0.7101	NPC221786
Intermediate Similarity	0.7101	NPC474880
Intermediate Similarity	0.7097	NPC473587
Intermediate Similarity	0.7095	NPC467063
Intermediate Similarity	0.7093	NPC49217
Intermediate Similarity	0.7086	NPC329825
Intermediate Similarity	0.7078	NPC471311
Intermediate Similarity	0.7078	NPC471313
Intermediate Similarity	0.7076	NPC149265
Intermediate Similarity	0.7076	NPC194640
Intermediate Similarity	0.7062	NPC176199
Intermediate Similarity	0.7062	NPC215795
Intermediate Similarity	0.7059	NPC131718
Intermediate Similarity	0.7051	NPC475428
Intermediate Similarity	0.7041	NPC193740
Intermediate Similarity	0.7041	NPC167635
Intermediate Similarity	0.7035	NPC280864
Intermediate Similarity	0.7035	NPC17751
Intermediate Similarity	0.7032	NPC473762
Intermediate Similarity	0.7029	NPC314603
Intermediate Similarity	0.7013	NPC476140
Intermediate Similarity	0.7011	NPC97343

Drug Structure

NPD2165 OpenBabel08211701392D 21 22 0 0 0 0 0 0 0 0999 V2000 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 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 3.4641 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 18 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013741
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	291.15
ALogP	0.7777
MLogP	2.78
XLogP	3.33
HDA	3
HBD	1
Rotatable Bonds	10
TPSA	28.16
RO5 Violation	0