NPASS drugs

Drug Information

Drug ID:	NPD2580
Drug Name:	R-1065
Molecular Formula:	C17H22N2
Canonical SMILES:	C[C@@H](Cn1ccc2c1c1cc(C)ccc1C2(C)C)N
Standard InCHI:	InChI=1S/C17H22N2/c1-11-5-6-14-13(9-11)16-15(17(14,3)4)7-8-19(16)10-12(2)18/h5-9,12H,10,18H2,1-4H3/t12-/m0/s1
Standard InCHIKey:	IPIHGDDHIVDPOJ-LBPRGKRZSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2580

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	792
0.1-0.2	5364
0.2-0.3	16480
0.3-0.4	4469
0.4-0.5	1579
0.5-0.6	1309
0.6-0.7	630
0.7-0.8	245
0.8-0.85	22
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
Intermediate Similarity	0.8354	NPC41257
Intermediate Similarity	0.8333	NPC73767
Intermediate Similarity	0.8291	NPC286427
Intermediate Similarity	0.8278	NPC469780
Intermediate Similarity	0.8278	NPC469784
Intermediate Similarity	0.8278	NPC469767
Intermediate Similarity	0.8278	NPC469761
Intermediate Similarity	0.8278	NPC469783
Intermediate Similarity	0.8278	NPC469768
Intermediate Similarity	0.8278	NPC469779
Intermediate Similarity	0.8239	NPC56765
Intermediate Similarity	0.8239	NPC206819
Intermediate Similarity	0.8239	NPC318065
Intermediate Similarity	0.8224	NPC469766
Intermediate Similarity	0.8212	NPC110126
Intermediate Similarity	0.82	NPC150259
Intermediate Similarity	0.82	NPC84911
Intermediate Similarity	0.8199	NPC90723
Intermediate Similarity	0.8133	NPC29886
Intermediate Similarity	0.8133	NPC96102
Intermediate Similarity	0.8133	NPC261195
Intermediate Similarity	0.8079	NPC105127
Intermediate Similarity	0.7975	NPC53947
Intermediate Similarity	0.7975	NPC40070
Intermediate Similarity	0.7963	NPC44773
Intermediate Similarity	0.7963	NPC215584
Intermediate Similarity	0.7949	NPC314372
Intermediate Similarity	0.7935	NPC190296
Intermediate Similarity	0.7935	NPC20144
Intermediate Similarity	0.7922	NPC279081
Intermediate Similarity	0.7911	NPC321911
Intermediate Similarity	0.7898	NPC288838
Intermediate Similarity	0.7888	NPC51054
Intermediate Similarity	0.7867	NPC82295
Intermediate Similarity	0.7862	NPC33421
Intermediate Similarity	0.7862	NPC24678
Intermediate Similarity	0.7862	NPC105818
Intermediate Similarity	0.7848	NPC201380
Intermediate Similarity	0.7848	NPC469811
Intermediate Similarity	0.7848	NPC179787
Intermediate Similarity	0.7834	NPC86288
Intermediate Similarity	0.7812	NPC470233
Intermediate Similarity	0.7806	NPC230002
Intermediate Similarity	0.7785	NPC63545
Intermediate Similarity	0.7784	NPC194411
Intermediate Similarity	0.7778	NPC218268
Intermediate Similarity	0.7778	NPC325252
Intermediate Similarity	0.7764	NPC200214
Intermediate Similarity	0.7764	NPC469763
Intermediate Similarity	0.7764	NPC469760
Intermediate Similarity	0.7764	NPC325903
Intermediate Similarity	0.7764	NPC469786
Intermediate Similarity	0.7764	NPC469765
Intermediate Similarity	0.7764	NPC259644
Intermediate Similarity	0.7764	NPC73952
Intermediate Similarity	0.7764	NPC25008
Intermediate Similarity	0.7736	NPC471957
Intermediate Similarity	0.7727	NPC314102
Intermediate Similarity	0.7727	NPC251722
Intermediate Similarity	0.7722	NPC159856
Intermediate Similarity	0.7716	NPC75540
Intermediate Similarity	0.7716	NPC212376
Intermediate Similarity	0.7716	NPC211572
Intermediate Similarity	0.7716	NPC80597
Intermediate Similarity	0.7716	NPC70922
Intermediate Similarity	0.7712	NPC198988
Intermediate Similarity	0.7692	NPC2949
Intermediate Similarity	0.7682	NPC282398
Intermediate Similarity	0.7673	NPC143872
Intermediate Similarity	0.7647	NPC37423
Intermediate Similarity	0.7647	NPC275305
Intermediate Similarity	0.7635	NPC27740
Intermediate Similarity	0.7628	NPC104483
Intermediate Similarity	0.7628	NPC88097
Intermediate Similarity	0.7625	NPC470111
Intermediate Similarity	0.7622	NPC216643
Intermediate Similarity	0.7619	NPC201700
Intermediate Similarity	0.7616	NPC215795
Intermediate Similarity	0.7616	NPC176199
Intermediate Similarity	0.7607	NPC34844
Intermediate Similarity	0.7593	NPC470823
Intermediate Similarity	0.759	NPC470203
Intermediate Similarity	0.7576	NPC135141
Intermediate Similarity	0.7576	NPC92796
Intermediate Similarity	0.7564	NPC169433
Intermediate Similarity	0.7561	NPC469785
Intermediate Similarity	0.7558	NPC68354
Intermediate Similarity	0.7551	NPC265605
Intermediate Similarity	0.7551	NPC182570
Intermediate Similarity	0.7551	NPC48564
Intermediate Similarity	0.7546	NPC141926
Intermediate Similarity	0.7546	NPC138842
Intermediate Similarity	0.7545	NPC317105
Intermediate Similarity	0.7542	NPC314058
Intermediate Similarity	0.7542	NPC316359
Intermediate Similarity	0.7542	NPC315617
Intermediate Similarity	0.7542	NPC316018
Intermediate Similarity	0.7532	NPC63157
Intermediate Similarity	0.7532	NPC473868
Intermediate Similarity	0.753	NPC470204
Intermediate Similarity	0.7516	NPC475450
Intermediate Similarity	0.7515	NPC469762
Intermediate Similarity	0.7515	NPC236711
Intermediate Similarity	0.7515	NPC129721
Intermediate Similarity	0.75	NPC280852
Intermediate Similarity	0.75	NPC476297
Intermediate Similarity	0.75	NPC476219
Intermediate Similarity	0.7485	NPC216713
Intermediate Similarity	0.7471	NPC314919
Intermediate Similarity	0.7468	NPC59084
Intermediate Similarity	0.7457	NPC151939
Intermediate Similarity	0.7456	NPC474561
Intermediate Similarity	0.7456	NPC160105
Intermediate Similarity	0.7456	NPC49954
Intermediate Similarity	0.7451	NPC22079
Intermediate Similarity	0.745	NPC46358
Intermediate Similarity	0.744	NPC478182
Intermediate Similarity	0.744	NPC194640
Intermediate Similarity	0.744	NPC311276
Intermediate Similarity	0.7425	NPC122141
Intermediate Similarity	0.7407	NPC21605
Intermediate Similarity	0.7407	NPC477134
Intermediate Similarity	0.7405	NPC312092
Intermediate Similarity	0.7399	NPC474958
Intermediate Similarity	0.7397	NPC240136
Intermediate Similarity	0.7397	NPC297486
Intermediate Similarity	0.7397	NPC471402
Intermediate Similarity	0.7391	NPC204141
Intermediate Similarity	0.7391	NPC285731
Intermediate Similarity	0.7386	NPC473587
Intermediate Similarity	0.7381	NPC282231
Intermediate Similarity	0.7371	NPC16659
Intermediate Similarity	0.7371	NPC300688
Intermediate Similarity	0.7365	NPC477591
Intermediate Similarity	0.7365	NPC221786
Intermediate Similarity	0.7365	NPC474880
Intermediate Similarity	0.7365	NPC475990
Intermediate Similarity	0.7362	NPC2272
Intermediate Similarity	0.7358	NPC115611
Intermediate Similarity	0.7353	NPC49217
Intermediate Similarity	0.7351	NPC245244
Intermediate Similarity	0.7351	NPC166424
Intermediate Similarity	0.7351	NPC146373
Intermediate Similarity	0.7349	NPC476464
Intermediate Similarity	0.7347	NPC143603
Intermediate Similarity	0.7347	NPC91958
Intermediate Similarity	0.7338	NPC475428
Intermediate Similarity	0.7337	NPC40779
Intermediate Similarity	0.7337	NPC478184
Intermediate Similarity	0.7326	NPC82331
Intermediate Similarity	0.7321	NPC279918
Intermediate Similarity	0.732	NPC473762
Intermediate Similarity	0.732	NPC89490
Intermediate Similarity	0.7314	NPC265710
Intermediate Similarity	0.7314	NPC11126
Intermediate Similarity	0.7314	NPC213468
Intermediate Similarity	0.731	NPC63751
Intermediate Similarity	0.7296	NPC32002
Intermediate Similarity	0.7296	NPC315348
Intermediate Similarity	0.7296	NPC316811
Intermediate Similarity	0.729	NPC179365
Intermediate Similarity	0.7289	NPC38736
Intermediate Similarity	0.7284	NPC470440
Intermediate Similarity	0.7283	NPC314603
Intermediate Similarity	0.7278	NPC225018
Intermediate Similarity	0.7273	NPC475090
Intermediate Similarity	0.7273	NPC329896
Intermediate Similarity	0.7273	NPC475105
Intermediate Similarity	0.7267	NPC41174
Intermediate Similarity	0.7262	NPC293487
Intermediate Similarity	0.7257	NPC240088
Intermediate Similarity	0.7257	NPC473380
Intermediate Similarity	0.7256	NPC187951
Intermediate Similarity	0.7256	NPC37548
Intermediate Similarity	0.7247	NPC228835
Intermediate Similarity	0.7244	NPC473930
Intermediate Similarity	0.7239	NPC316069
Intermediate Similarity	0.7238	NPC95783
Intermediate Similarity	0.7235	NPC265100
Intermediate Similarity	0.7235	NPC472587
Intermediate Similarity	0.7235	NPC149265
Intermediate Similarity	0.7225	NPC201634
Intermediate Similarity	0.7222	NPC317030
Intermediate Similarity	0.7222	NPC204565
Intermediate Similarity	0.7219	NPC81229
Intermediate Similarity	0.7219	NPC255229
Intermediate Similarity	0.7219	NPC131718
Intermediate Similarity	0.7219	NPC229173
Intermediate Similarity	0.7211	NPC476566
Intermediate Similarity	0.7205	NPC476454
Intermediate Similarity	0.7193	NPC274229
Intermediate Similarity	0.719	NPC250361
Intermediate Similarity	0.7189	NPC229332
Intermediate Similarity	0.7184	NPC477611
Intermediate Similarity	0.7184	NPC313791
Intermediate Similarity	0.7182	NPC65215
Intermediate Similarity	0.7182	NPC213629
Intermediate Similarity	0.7182	NPC173028
Intermediate Similarity	0.7178	NPC469525
Intermediate Similarity	0.7175	NPC477042

Drug Structure

NPD2580 OpenBabel08211702172D 21 23 0 0 1 0 0 0 0 0999 V2000 4.2199 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 2.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8385 -3.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0385 -2.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3274 -1.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5054 -2.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8347 -1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 -0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 0.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3207 -0.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7214 1.6069 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6700 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6767 -1.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -1.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8349 -0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 -2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6374 1.3062 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 -2.3558 1.9490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8349 0.3626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 12 2 1 1 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002145
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	254.18
ALogP	0.832
MLogP	3.11
XLogP	4.69
HDA	2
HBD	1
Rotatable Bonds	7
TPSA	30.95
RO5 Violation	0