NPASS drugs

Drug Information

Drug ID:	NPD5315
Drug Name:	LY-243062
Molecular Formula:	C22H32N2S
Canonical SMILES:	CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc1cn(c3c1c2ccc3)C(C)C
Standard InCHI:	InChI=1S/C22H32N2S/c1-5-9-23-12-16(14-25-4)10-19-18-7-6-8-20-22(18)17(11-21(19)23)13-24(20)15(2)3/h6-8,13,15-16,19,21H,5,9-12,14H2,1-4H3/t16-,19-,21-/m1/s1
Standard InCHIKey:	OMMSKDBHENNRNV-OZOXKJRCSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5315

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	732
0.1-0.2	5257
0.2-0.3	15963
0.3-0.4	4974
0.4-0.5	1694
0.5-0.6	1337
0.6-0.7	693
0.7-0.8	221
0.8-0.85	15
0.85-0.9	4
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	0.8846	NPC56765
High Similarity	0.8718	NPC51054
High Similarity	0.8608	NPC206819
High Similarity	0.8608	NPC318065
Intermediate Similarity	0.8467	NPC314102
Intermediate Similarity	0.8467	NPC251722
Intermediate Similarity	0.8411	NPC169433
Intermediate Similarity	0.8375	NPC41257
Intermediate Similarity	0.8344	NPC33421
Intermediate Similarity	0.8333	NPC90723
Intermediate Similarity	0.8323	NPC44773
Intermediate Similarity	0.8323	NPC215584
Intermediate Similarity	0.8313	NPC286427
Intermediate Similarity	0.8228	NPC40070
Intermediate Similarity	0.8224	NPC150259
Intermediate Similarity	0.8133	NPC194411
Intermediate Similarity	0.8063	NPC470823
Intermediate Similarity	0.8037	NPC6436
Intermediate Similarity	0.8024	NPC91895
Intermediate Similarity	0.7988	NPC37423
Intermediate Similarity	0.7988	NPC275305
Intermediate Similarity	0.7962	NPC20144
Intermediate Similarity	0.7953	NPC215795
Intermediate Similarity	0.7953	NPC176199
Intermediate Similarity	0.795	NPC216713
Intermediate Similarity	0.7949	NPC469768
Intermediate Similarity	0.7949	NPC469779
Intermediate Similarity	0.7949	NPC469784
Intermediate Similarity	0.7949	NPC469780
Intermediate Similarity	0.7949	NPC469783
Intermediate Similarity	0.7949	NPC469761
Intermediate Similarity	0.7949	NPC469767
Intermediate Similarity	0.7898	NPC469766
Intermediate Similarity	0.7895	NPC68354
Intermediate Similarity	0.7885	NPC73767
Intermediate Similarity	0.7875	NPC470111
Intermediate Similarity	0.7862	NPC285731
Intermediate Similarity	0.784	NPC470233
Intermediate Similarity	0.7838	NPC46358
Intermediate Similarity	0.7829	NPC282398
Intermediate Similarity	0.7791	NPC200214
Intermediate Similarity	0.7778	NPC53947
Intermediate Similarity	0.7771	NPC104483
Intermediate Similarity	0.7771	NPC110126
Intermediate Similarity	0.7764	NPC471957
Intermediate Similarity	0.7764	NPC21605
Intermediate Similarity	0.7756	NPC84911
Intermediate Similarity	0.7753	NPC95783
Intermediate Similarity	0.7692	NPC96102
Intermediate Similarity	0.7692	NPC29886
Intermediate Similarity	0.7692	NPC261195
Intermediate Similarity	0.7683	NPC325903
Intermediate Similarity	0.7679	NPC478182
Intermediate Similarity	0.7673	NPC473868
Intermediate Similarity	0.7673	NPC63157
Intermediate Similarity	0.7661	NPC201634
Intermediate Similarity	0.7654	NPC201380
Intermediate Similarity	0.7654	NPC477134
Intermediate Similarity	0.7654	NPC179787
Intermediate Similarity	0.7651	NPC129721
Intermediate Similarity	0.7643	NPC105127
Intermediate Similarity	0.7625	NPC477977
Intermediate Similarity	0.761	NPC59084
Intermediate Similarity	0.7607	NPC321911
Intermediate Similarity	0.7593	NPC63545
Intermediate Similarity	0.7593	NPC288838
Intermediate Similarity	0.7584	NPC48564
Intermediate Similarity	0.7584	NPC182570
Intermediate Similarity	0.7584	NPC265605
Intermediate Similarity	0.7561	NPC105818
Intermediate Similarity	0.7561	NPC24678
Intermediate Similarity	0.755	NPC122718
Intermediate Similarity	0.7547	NPC32002
Intermediate Similarity	0.7547	NPC315348
Intermediate Similarity	0.7547	NPC88097
Intermediate Similarity	0.7547	NPC316811
Intermediate Similarity	0.7546	NPC469811
Intermediate Similarity	0.7545	NPC216643
Intermediate Similarity	0.7531	NPC314372
Intermediate Similarity	0.7531	NPC86288
Intermediate Similarity	0.7529	NPC280852
Intermediate Similarity	0.7516	NPC190296
Intermediate Similarity	0.7516	NPC198988
Intermediate Similarity	0.75	NPC293487
Intermediate Similarity	0.75	NPC91958
Intermediate Similarity	0.75	NPC279081
Intermediate Similarity	0.75	NPC2949
Intermediate Similarity	0.75	NPC477591
Intermediate Similarity	0.75	NPC143603
Intermediate Similarity	0.7486	NPC248454
Intermediate Similarity	0.747	NPC469760
Intermediate Similarity	0.747	NPC259644
Intermediate Similarity	0.747	NPC25008
Intermediate Similarity	0.747	NPC469765
Intermediate Similarity	0.747	NPC469786
Intermediate Similarity	0.747	NPC469763
Intermediate Similarity	0.747	NPC73952
Intermediate Similarity	0.7468	NPC325252
Intermediate Similarity	0.7442	NPC201700
Intermediate Similarity	0.744	NPC167635
Intermediate Similarity	0.744	NPC193740
Intermediate Similarity	0.7438	NPC312092
Intermediate Similarity	0.7436	NPC82295
Intermediate Similarity	0.7434	NPC476322
Intermediate Similarity	0.7432	NPC471402
Intermediate Similarity	0.7432	NPC240136
Intermediate Similarity	0.7432	NPC297486
Intermediate Similarity	0.7432	NPC81561
Intermediate Similarity	0.7425	NPC70922
Intermediate Similarity	0.7425	NPC211572
Intermediate Similarity	0.7425	NPC80597
Intermediate Similarity	0.7425	NPC75540
Intermediate Similarity	0.7425	NPC212376
Intermediate Similarity	0.7417	NPC329825
Intermediate Similarity	0.74	NPC215519
Intermediate Similarity	0.7396	NPC221786
Intermediate Similarity	0.7396	NPC474880
Intermediate Similarity	0.7396	NPC475990
Intermediate Similarity	0.7391	NPC230002
Intermediate Similarity	0.7384	NPC478183
Intermediate Similarity	0.7383	NPC162689
Intermediate Similarity	0.7383	NPC54102
Intermediate Similarity	0.7378	NPC143872
Intermediate Similarity	0.7372	NPC69914
Intermediate Similarity	0.7368	NPC478184
Intermediate Similarity	0.7368	NPC317105
Intermediate Similarity	0.7365	NPC200743
Intermediate Similarity	0.7365	NPC476566
Intermediate Similarity	0.7365	NPC148140
Intermediate Similarity	0.7353	NPC229173
Intermediate Similarity	0.7337	NPC236711
Intermediate Similarity	0.7333	NPC477974
Intermediate Similarity	0.7325	NPC475450
Intermediate Similarity	0.7321	NPC476219
Intermediate Similarity	0.7318	NPC163055
Intermediate Similarity	0.7318	NPC19679
Intermediate Similarity	0.7317	NPC159856
Intermediate Similarity	0.731	NPC470203
Intermediate Similarity	0.731	NPC478185
Intermediate Similarity	0.7308	NPC255909
Intermediate Similarity	0.7308	NPC476131
Intermediate Similarity	0.7303	NPC300688
Intermediate Similarity	0.7294	NPC92796
Intermediate Similarity	0.7294	NPC135141
Intermediate Similarity	0.7288	NPC151939
Intermediate Similarity	0.7283	NPC49954
Intermediate Similarity	0.7283	NPC314058
Intermediate Similarity	0.7283	NPC474561
Intermediate Similarity	0.7283	NPC316018
Intermediate Similarity	0.7283	NPC56233
Intermediate Similarity	0.7283	NPC98187
Intermediate Similarity	0.7283	NPC160105
Intermediate Similarity	0.7278	NPC469785
Intermediate Similarity	0.7278	NPC476464
Intermediate Similarity	0.7273	NPC469938
Intermediate Similarity	0.7262	NPC138842
Intermediate Similarity	0.7261	NPC475428
Intermediate Similarity	0.7261	NPC22079
Intermediate Similarity	0.7255	NPC290094
Intermediate Similarity	0.7251	NPC122141
Intermediate Similarity	0.7251	NPC255229
Intermediate Similarity	0.7251	NPC470204
Intermediate Similarity	0.7251	NPC81229
Intermediate Similarity	0.7246	NPC148592
Intermediate Similarity	0.7241	NPC63751
Intermediate Similarity	0.7235	NPC469762
Intermediate Similarity	0.7232	NPC474958
Intermediate Similarity	0.7226	NPC476140
Intermediate Similarity	0.7225	NPC195507
Intermediate Similarity	0.7225	NPC2165
Intermediate Similarity	0.7219	NPC476297
Intermediate Similarity	0.7219	NPC229332
Intermediate Similarity	0.7219	NPC34844
Intermediate Similarity	0.7215	NPC179365
Intermediate Similarity	0.7213	NPC103119
Intermediate Similarity	0.7212	NPC469525
Intermediate Similarity	0.7209	NPC225018
Intermediate Similarity	0.7208	NPC27740
Intermediate Similarity	0.72	NPC32534
Intermediate Similarity	0.7197	NPC473587
Intermediate Similarity	0.7189	NPC315617
Intermediate Similarity	0.7189	NPC316359
Intermediate Similarity	0.717	NPC473930
Intermediate Similarity	0.7168	NPC311276
Intermediate Similarity	0.7168	NPC472587
Intermediate Similarity	0.7168	NPC194640
Intermediate Similarity	0.716	NPC141926
Intermediate Similarity	0.7159	NPC82331
Intermediate Similarity	0.7143	NPC218268
Intermediate Similarity	0.7134	NPC473762
Intermediate Similarity	0.7119	NPC314603
Intermediate Similarity	0.7115	NPC169625
Intermediate Similarity	0.7115	NPC250361
Intermediate Similarity	0.7115	NPC202957
Intermediate Similarity	0.7111	NPC164228
Intermediate Similarity	0.711	NPC282231
Intermediate Similarity	0.711	NPC194881
Intermediate Similarity	0.7108	NPC204141
Intermediate Similarity	0.7108	NPC470440
Intermediate Similarity	0.7107	NPC256893

Drug Structure

NPD5315 OpenBabel08211706322D 25 28 0 0 1 0 0 0 0 0999 V2000 0.8252 2.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -2.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1235 -0.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2615 -1.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8254 1.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 -3.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5699 -2.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1392 -2.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 0.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5694 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7847 -0.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1390 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6101 -1.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7989 -1.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7845 -1.3594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3544 -0.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5698 -1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7851 -1.3591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1393 -1.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7849 -0.4529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3544 -1.3591 0.0000 C 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 3.9238 -1.3586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4359 -1.3598 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 18 1 0 0 0 0 8 20 2 0 0 0 0 9 23 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 13 17 2 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 24 1 0 0 0 0 16 14 1 1 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 10 1 1 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 11 1 6 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007525
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	356.23
ALogP	0.0318
MLogP	3.55
XLogP	5.417
HDA	2
HBD	0
Rotatable Bonds	9
TPSA	33.47
RO5 Violation	1