NPASS drugs

Drug Information

Drug ID:	NPD3339
Drug Name:	Desloratadine
Molecular Formula:	C19H19ClN2
Canonical SMILES:	Clc1ccc2c(c1)CCc1c(C2=C2CCNCC2)nccc1
Standard InCHI:	InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2
Standard InCHIKey:	JAUOIFJMECXRGI-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3339

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	797
0.1-0.2	9274
0.2-0.3	13745
0.3-0.4	3734
0.4-0.5	1504
0.5-0.6	1238
0.6-0.7	454
0.7-0.8	136
0.8-0.85	5
0.85-0.9	3
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
High Similarity	0.8828	NPC32002
High Similarity	0.8828	NPC315348
High Similarity	0.8671	NPC116961
Intermediate Similarity	0.8452	NPC476464
Intermediate Similarity	0.8092	NPC476454
Intermediate Similarity	0.8056	NPC146373
Intermediate Similarity	0.8056	NPC245244
Intermediate Similarity	0.8056	NPC166424
Intermediate Similarity	0.7905	NPC282398
Intermediate Similarity	0.7799	NPC470233
Intermediate Similarity	0.7778	NPC477591
Intermediate Similarity	0.7733	NPC101165
Intermediate Similarity	0.7712	NPC314102
Intermediate Similarity	0.7712	NPC251722
Intermediate Similarity	0.7692	NPC91958
Intermediate Similarity	0.7692	NPC143603
Intermediate Similarity	0.7677	NPC469784
Intermediate Similarity	0.7677	NPC469768
Intermediate Similarity	0.7677	NPC469783
Intermediate Similarity	0.7677	NPC469761
Intermediate Similarity	0.7677	NPC469767
Intermediate Similarity	0.7677	NPC469779
Intermediate Similarity	0.7677	NPC469780
Intermediate Similarity	0.7669	NPC56765
Intermediate Similarity	0.7661	NPC314919
Intermediate Similarity	0.7647	NPC96102
Intermediate Similarity	0.7628	NPC469766
Intermediate Similarity	0.7619	NPC27740
Intermediate Similarity	0.7619	NPC476322
Intermediate Similarity	0.7613	NPC73767
Intermediate Similarity	0.7597	NPC105127
Intermediate Similarity	0.7597	NPC84911
Intermediate Similarity	0.7595	NPC86288
Intermediate Similarity	0.7551	NPC46358
Intermediate Similarity	0.755	NPC69914
Intermediate Similarity	0.7548	NPC169433
Intermediate Similarity	0.7533	NPC89490
Intermediate Similarity	0.7532	NPC29886
Intermediate Similarity	0.7532	NPC261195
Intermediate Similarity	0.7531	NPC325903
Intermediate Similarity	0.7516	NPC40070
Intermediate Similarity	0.75	NPC316811
Intermediate Similarity	0.75	NPC286427
Intermediate Similarity	0.75	NPC240136
Intermediate Similarity	0.75	NPC110126
Intermediate Similarity	0.75	NPC471402
Intermediate Similarity	0.75	NPC469811
Intermediate Similarity	0.75	NPC297486
Intermediate Similarity	0.7484	NPC471312
Intermediate Similarity	0.7483	NPC329825
Intermediate Similarity	0.7483	NPC475105
Intermediate Similarity	0.7483	NPC475090
Intermediate Similarity	0.7483	NPC476131
Intermediate Similarity	0.7483	NPC329896
Intermediate Similarity	0.7471	NPC83381
Intermediate Similarity	0.7455	NPC206819
Intermediate Similarity	0.7455	NPC41257
Intermediate Similarity	0.7455	NPC318065
Intermediate Similarity	0.7453	NPC321911
Intermediate Similarity	0.7452	NPC279081
Intermediate Similarity	0.7438	NPC288838
Intermediate Similarity	0.7438	NPC63545
Intermediate Similarity	0.743	NPC315617
Intermediate Similarity	0.743	NPC316359
Intermediate Similarity	0.7425	NPC90723
Intermediate Similarity	0.7412	NPC201634
Intermediate Similarity	0.741	NPC215584
Intermediate Similarity	0.741	NPC44773
Intermediate Similarity	0.7407	NPC53947
Intermediate Similarity	0.7394	NPC167635
Intermediate Similarity	0.7394	NPC469897
Intermediate Similarity	0.7394	NPC193740
Intermediate Similarity	0.7391	NPC179787
Intermediate Similarity	0.7391	NPC201380
Intermediate Similarity	0.7389	NPC88097
Intermediate Similarity	0.7386	NPC256893
Intermediate Similarity	0.7386	NPC82295
Intermediate Similarity	0.7375	NPC314372
Intermediate Similarity	0.7358	NPC190296
Intermediate Similarity	0.7351	NPC471617
Intermediate Similarity	0.7342	NPC230002
Intermediate Similarity	0.7333	NPC314058
Intermediate Similarity	0.7333	NPC316018
Intermediate Similarity	0.7329	NPC143872
Intermediate Similarity	0.7317	NPC138842
Intermediate Similarity	0.7315	NPC290094
Intermediate Similarity	0.7301	NPC105818
Intermediate Similarity	0.7301	NPC24678
Intermediate Similarity	0.7289	NPC216643
Intermediate Similarity	0.7284	NPC21605
Intermediate Similarity	0.7267	NPC159856
Intermediate Similarity	0.7262	NPC470203
Intermediate Similarity	0.7261	NPC150259
Intermediate Similarity	0.7229	NPC115049
Intermediate Similarity	0.7219	NPC317105
Intermediate Similarity	0.7212	NPC469765
Intermediate Similarity	0.7212	NPC469786
Intermediate Similarity	0.7212	NPC25008
Intermediate Similarity	0.7212	NPC469760
Intermediate Similarity	0.7212	NPC259644
Intermediate Similarity	0.7212	NPC469763
Intermediate Similarity	0.7212	NPC73952
Intermediate Similarity	0.7202	NPC122141
Intermediate Similarity	0.7202	NPC470204
Intermediate Similarity	0.7197	NPC325252
Intermediate Similarity	0.7188	NPC63157
Intermediate Similarity	0.7188	NPC473868
Intermediate Similarity	0.7181	NPC48564
Intermediate Similarity	0.7181	NPC265605
Intermediate Similarity	0.7181	NPC182570
Intermediate Similarity	0.7178	NPC471957
Intermediate Similarity	0.7171	NPC202957
Intermediate Similarity	0.7171	NPC169625
Intermediate Similarity	0.7169	NPC211572
Intermediate Similarity	0.7169	NPC75540
Intermediate Similarity	0.7169	NPC80597
Intermediate Similarity	0.7169	NPC476219
Intermediate Similarity	0.7169	NPC212376
Intermediate Similarity	0.7169	NPC70922
Intermediate Similarity	0.7161	NPC471322
Intermediate Similarity	0.7151	NPC194411
Intermediate Similarity	0.7143	NPC20144
Intermediate Similarity	0.7143	NPC92796
Intermediate Similarity	0.7143	NPC135141
Intermediate Similarity	0.7134	NPC198988
Intermediate Similarity	0.7133	NPC27802
Intermediate Similarity	0.7126	NPC469785
Intermediate Similarity	0.7125	NPC2949
Intermediate Similarity	0.7125	NPC59084
Intermediate Similarity	0.7108	NPC200214
Intermediate Similarity	0.7091	NPC33421
Intermediate Similarity	0.7086	NPC280852
Intermediate Similarity	0.7083	NPC469762
Intermediate Similarity	0.7083	NPC236711
Intermediate Similarity	0.7073	NPC470111
Intermediate Similarity	0.7059	NPC225018
Intermediate Similarity	0.7048	NPC470823
Intermediate Similarity	0.7048	NPC216713
Intermediate Similarity	0.7029	NPC275305
Intermediate Similarity	0.7029	NPC37423
Intermediate Similarity	0.7027	NPC81561
Intermediate Similarity	0.7024	NPC51054
Intermediate Similarity	0.7018	NPC162799
Intermediate Similarity	0.7006	NPC141926
Remote Similarity	0.6994	NPC63751
Remote Similarity	0.6987	NPC22079
Remote Similarity	0.6981	NPC218268
Remote Similarity	0.698	NPC54102
Remote Similarity	0.698	NPC162689
Remote Similarity	0.6964	NPC34844
Remote Similarity	0.6964	NPC476297
Remote Similarity	0.6959	NPC148140
Remote Similarity	0.6951	NPC204141
Remote Similarity	0.6949	NPC68354
Remote Similarity	0.6941	NPC475990
Remote Similarity	0.6941	NPC474880
Remote Similarity	0.6941	NPC221786
Remote Similarity	0.6936	NPC49954
Remote Similarity	0.6936	NPC474561
Remote Similarity	0.6932	NPC471579
Remote Similarity	0.6923	NPC76540
Remote Similarity	0.6923	NPC231655
Remote Similarity	0.6919	NPC476446
Remote Similarity	0.6919	NPC311276
Remote Similarity	0.6919	NPC78375
Remote Similarity	0.6919	NPC469813
Remote Similarity	0.6914	NPC115611
Remote Similarity	0.691	NPC176199
Remote Similarity	0.691	NPC215795
Remote Similarity	0.6903	NPC471311
Remote Similarity	0.6903	NPC471313
Remote Similarity	0.6901	NPC279918
Remote Similarity	0.6897	NPC201700
Remote Similarity	0.6893	NPC474958
Remote Similarity	0.6882	NPC129721
Remote Similarity	0.6879	NPC274229
Remote Similarity	0.686	NPC282231
Remote Similarity	0.6852	NPC104483
Remote Similarity	0.6851	NPC467063
Remote Similarity	0.6846	NPC476566
Remote Similarity	0.6839	NPC160105
Remote Similarity	0.6839	NPC250361
Remote Similarity	0.6835	NPC475450
Remote Similarity	0.6832	NPC125746
Remote Similarity	0.6821	NPC40779
Remote Similarity	0.6821	NPC478184
Remote Similarity	0.6821	NPC478182
Remote Similarity	0.6818	NPC82331
Remote Similarity	0.6818	NPC122718
Remote Similarity	0.6807	NPC316069
Remote Similarity	0.6803	NPC235843
Remote Similarity	0.6802	NPC229173
Remote Similarity	0.6802	NPC131718
Remote Similarity	0.6792	NPC473930
Remote Similarity	0.6782	NPC17751
Remote Similarity	0.6782	NPC280864
Remote Similarity	0.678	NPC477611
Remote Similarity	0.6776	NPC215519
Remote Similarity	0.6766	NPC477974
Remote Similarity	0.6765	NPC477815

Drug Structure

NPD3339 OpenBabel08211703112D 23 26 0 0 0 0 0 0 0 0999 V2000 -1.1781 1.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 1.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 2.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2236 0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 -1.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9556 0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 -2.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7131 1.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 -0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5105 1.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7575 1.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4461 1.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 0.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 0.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4017 1.5644 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 -2.7537 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 1.6340 -3.7537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 22 2 0 0 0 0 10 21 1 0 0 0 0 11 21 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 18 2 0 0 0 0 14 19 2 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000331
DrugBank	DB00967
ChEMBL	CHEMBL1172
IUPHAR/BPS	7157
PharmaGKB	PA164776964
KEGG Drug
PubChem CID	124087
ChEBI	291342
CAS Number	100643-71-8

Drug Properties

Molecular Weight	310.12
ALogP	1.0597
MLogP	3.22
XLogP	3.641
HDA	2
HBD	1
Rotatable Bonds	1
TPSA	24.92
RO5 Violation	0