NPASS drugs

Drug Information

Drug ID:	NPD8064
Drug Name:
Molecular Formula:	C37H45Cl2N2O2
Canonical SMILES:	CC(Oc1cccc(c1)CC(=O)N1CCC[C@](C1)(CC[N+]12CCC(CC1)(CC2)c1ccccc1)c1ccc(c(c1)Cl)Cl)C
Standard InCHI:	InChI=1S/C37H45Cl2N2O2/c1-28(2)43-32-11-6-8-29(24-32)25-35(42)40-19-7-14-37(27-40,31-12-13-33(38)34(39)26-31)18-23-41-20-15-36(16-21-41,17-22-41)30-9-4-3-5-10-30/h3-6,8-13,24,26,28H,7,14-23,25,27H2,1-2H3/q+1/t36?,37-,41?/m1/s1
Standard InCHIKey:	RPDFDSQFBCJTDY-GAQXSTBRSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8064

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	257
0.1-0.2	1337
0.2-0.3	3878
0.3-0.4	9465
0.4-0.5	5335
0.5-0.6	10251
0.6-0.7	366
0.7-0.8	1
0.8-0.85	0
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	0.7118	NPC316906
Remote Similarity	0.6793	NPC247639
Remote Similarity	0.6793	NPC25084
Remote Similarity	0.675	NPC264938
Remote Similarity	0.6703	NPC476443
Remote Similarity	0.6703	NPC133817
Remote Similarity	0.6702	NPC164608
Remote Similarity	0.6633	NPC115906
Remote Similarity	0.662	NPC38964
Remote Similarity	0.6614	NPC475393
Remote Similarity	0.6611	NPC189908
Remote Similarity	0.6607	NPC255253
Remote Similarity	0.6602	NPC473005
Remote Similarity	0.6596	NPC475780
Remote Similarity	0.6564	NPC222524
Remote Similarity	0.6564	NPC32064
Remote Similarity	0.6561	NPC471396
Remote Similarity	0.6552	NPC266425
Remote Similarity	0.6545	NPC268503
Remote Similarity	0.6545	NPC240841
Remote Similarity	0.6545	NPC256012
Remote Similarity	0.6545	NPC317272
Remote Similarity	0.6545	NPC250846
Remote Similarity	0.6545	NPC42549
Remote Similarity	0.6515	NPC138083
Remote Similarity	0.6515	NPC229234
Remote Similarity	0.6512	NPC283079
Remote Similarity	0.6495	NPC227683
Remote Similarity	0.6486	NPC119669
Remote Similarity	0.6485	NPC473716
Remote Similarity	0.6485	NPC475597
Remote Similarity	0.6482	NPC276120
Remote Similarity	0.6481	NPC82056
Remote Similarity	0.6471	NPC308709
Remote Similarity	0.6471	NPC149962
Remote Similarity	0.6467	NPC92541
Remote Similarity	0.6462	NPC12424
Remote Similarity	0.6462	NPC129518
Remote Similarity	0.6462	NPC41376
Remote Similarity	0.6462	NPC251580
Remote Similarity	0.6457	NPC325568
Remote Similarity	0.645	NPC214629
Remote Similarity	0.6441	NPC167944
Remote Similarity	0.6441	NPC42793
Remote Similarity	0.6441	NPC231884
Remote Similarity	0.6441	NPC106606
Remote Similarity	0.6439	NPC144314
Remote Similarity	0.6432	NPC473007
Remote Similarity	0.6425	NPC242728
Remote Similarity	0.641	NPC317145
Remote Similarity	0.641	NPC115284
Remote Similarity	0.641	NPC198498
Remote Similarity	0.641	NPC10908
Remote Similarity	0.641	NPC276890
Remote Similarity	0.641	NPC317439
Remote Similarity	0.641	NPC63646
Remote Similarity	0.641	NPC76682
Remote Similarity	0.641	NPC227060
Remote Similarity	0.6408	NPC50548
Remote Similarity	0.6404	NPC225745
Remote Similarity	0.639	NPC477258
Remote Similarity	0.6386	NPC174122
Remote Similarity	0.6386	NPC64140
Remote Similarity	0.6383	NPC80129
Remote Similarity	0.6383	NPC187022
Remote Similarity	0.6377	NPC123859
Remote Similarity	0.6359	NPC144863
Remote Similarity	0.635	NPC102760
Remote Similarity	0.6349	NPC323443
Remote Similarity	0.6349	NPC180756
Remote Similarity	0.6346	NPC138830
Remote Similarity	0.6344	NPC478189
Remote Similarity	0.6337	NPC169387
Remote Similarity	0.6337	NPC234069
Remote Similarity	0.6337	NPC477259
Remote Similarity	0.6327	NPC475215
Remote Similarity	0.6327	NPC108434
Remote Similarity	0.6321	NPC471651
Remote Similarity	0.6319	NPC136860
Remote Similarity	0.6319	NPC128019
Remote Similarity	0.6319	NPC476567
Remote Similarity	0.6316	NPC320287
Remote Similarity	0.6313	NPC293093
Remote Similarity	0.6311	NPC470646
Remote Similarity	0.6308	NPC473748
Remote Similarity	0.6305	NPC473008
Remote Similarity	0.6305	NPC29531
Remote Similarity	0.6305	NPC469437
Remote Similarity	0.6305	NPC208890
Remote Similarity	0.6302	NPC254700
Remote Similarity	0.63	NPC239584
Remote Similarity	0.6298	NPC470925
Remote Similarity	0.6298	NPC267414
Remote Similarity	0.6296	NPC473006
Remote Similarity	0.6292	NPC180647
Remote Similarity	0.628	NPC279665
Remote Similarity	0.628	NPC66909
Remote Similarity	0.6275	NPC473407
Remote Similarity	0.6275	NPC473378
Remote Similarity	0.627	NPC210437
Remote Similarity	0.627	NPC476144
Remote Similarity	0.627	NPC51957
Remote Similarity	0.627	NPC106295
Remote Similarity	0.627	NPC16107
Remote Similarity	0.6268	NPC475654
Remote Similarity	0.6256	NPC284842
Remote Similarity	0.625	NPC243454
Remote Similarity	0.625	NPC475479
Remote Similarity	0.625	NPC9373
Remote Similarity	0.625	NPC135006
Remote Similarity	0.625	NPC474599
Remote Similarity	0.6244	NPC79130
Remote Similarity	0.6244	NPC473004
Remote Similarity	0.6243	NPC314682
Remote Similarity	0.6238	NPC254441
Remote Similarity	0.6238	NPC274716
Remote Similarity	0.6238	NPC167116
Remote Similarity	0.6237	NPC7467
Remote Similarity	0.6232	NPC473371
Remote Similarity	0.6219	NPC286119
Remote Similarity	0.6218	NPC153631
Remote Similarity	0.6216	NPC290404
Remote Similarity	0.6215	NPC313663
Remote Similarity	0.6211	NPC319320
Remote Similarity	0.6211	NPC287757
Remote Similarity	0.6209	NPC323204
Remote Similarity	0.6209	NPC328750
Remote Similarity	0.6209	NPC474915
Remote Similarity	0.6209	NPC76312
Remote Similarity	0.6209	NPC213206
Remote Similarity	0.6209	NPC188163
Remote Similarity	0.6207	NPC218323
Remote Similarity	0.6205	NPC269383
Remote Similarity	0.6205	NPC151030
Remote Similarity	0.6203	NPC219162
Remote Similarity	0.6203	NPC470088
Remote Similarity	0.6193	NPC155506
Remote Similarity	0.6193	NPC159767
Remote Similarity	0.619	NPC67904
Remote Similarity	0.6188	NPC258657
Remote Similarity	0.6188	NPC328155
Remote Similarity	0.6188	NPC73492
Remote Similarity	0.6188	NPC217748
Remote Similarity	0.6188	NPC311973
Remote Similarity	0.6188	NPC90998
Remote Similarity	0.6188	NPC290005
Remote Similarity	0.6188	NPC42663
Remote Similarity	0.6188	NPC30779
Remote Similarity	0.6188	NPC15414
Remote Similarity	0.6188	NPC290582
Remote Similarity	0.6188	NPC239824
Remote Similarity	0.6188	NPC8836
Remote Similarity	0.6188	NPC185639
Remote Similarity	0.6188	NPC104196
Remote Similarity	0.6188	NPC223690
Remote Similarity	0.6188	NPC229373
Remote Similarity	0.6188	NPC299990
Remote Similarity	0.6188	NPC181796
Remote Similarity	0.6188	NPC150712
Remote Similarity	0.6188	NPC222661
Remote Similarity	0.6188	NPC206061
Remote Similarity	0.6188	NPC279228
Remote Similarity	0.6188	NPC7715
Remote Similarity	0.6188	NPC49075
Remote Similarity	0.6188	NPC182052
Remote Similarity	0.6188	NPC285931
Remote Similarity	0.6188	NPC271013
Remote Similarity	0.6188	NPC54654
Remote Similarity	0.6188	NPC251735
Remote Similarity	0.6186	NPC293347
Remote Similarity	0.6184	NPC471563
Remote Similarity	0.618	NPC132308
Remote Similarity	0.6176	NPC139783
Remote Similarity	0.6176	NPC65312
Remote Similarity	0.6176	NPC124626
Remote Similarity	0.6169	NPC220961
Remote Similarity	0.6168	NPC219350
Remote Similarity	0.6168	NPC194699
Remote Similarity	0.6167	NPC307682
Remote Similarity	0.6162	NPC129578
Remote Similarity	0.6161	NPC316164
Remote Similarity	0.6158	NPC56635
Remote Similarity	0.6158	NPC257390
Remote Similarity	0.6158	NPC116007
Remote Similarity	0.6158	NPC302275
Remote Similarity	0.6154	NPC284183
Remote Similarity	0.6154	NPC4138
Remote Similarity	0.6154	NPC265335
Remote Similarity	0.6154	NPC121275
Remote Similarity	0.615	NPC45112
Remote Similarity	0.615	NPC263507
Remote Similarity	0.615	NPC134413
Remote Similarity	0.615	NPC271958
Remote Similarity	0.615	NPC470019
Remote Similarity	0.6146	NPC283207
Remote Similarity	0.6145	NPC473360
Remote Similarity	0.6143	NPC5374
Remote Similarity	0.6142	NPC241055
Remote Similarity	0.6142	NPC49315
Remote Similarity	0.6139	NPC298339

Drug Structure

NPD8064 OpenBabel08211712042D 43 48 0 0 1 0 0 0 0 0999 V2000 -2.4867 -0.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9867 0.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7202 0.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7202 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5133 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9867 1.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0133 -1.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 -0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5133 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7187 0.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5848 -0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4867 0.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2971 0.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9701 0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4472 0.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9867 -0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 1.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0382 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7113 -0.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2168 -0.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1207 -1.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5133 -0.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0133 0.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 -1.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 0.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4867 -0.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5133 -0.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 -0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 -1.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5848 -1.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7187 -1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5133 0.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 1.0382 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9867 0.1063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4508 -1.8937 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7187 -2.8937 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5133 0.9724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7454 -0.8937 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 2.0133 1.8384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9867 -1.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 8 29 1 0 0 0 0 9 30 2 0 0 0 0 10 30 1 0 0 0 0 11 32 2 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 33 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 16 21 1 0 0 0 0 16 36 1 0 0 0 0 17 22 1 0 0 0 0 17 36 1 0 0 0 0 18 23 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 41 1 0 0 0 0 22 41 1 0 0 0 0 23 41 1 0 0 0 0 24 29 2 0 0 0 0 24 32 1 0 0 0 0 25 29 1 0 0 0 0 25 35 1 0 0 0 0 26 31 2 0 0 0 0 26 34 1 0 0 0 0 27 37 1 0 0 0 0 27 40 1 0 0 0 0 28 43 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 43 1 0 0 0 0 33 34 2 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 35 40 1 0 0 0 0 35 42 2 0 0 0 0 37 18 1 6 0 0 0 M CHG 1 41 1 M END $$$$

External Identifiers

TTD	DIB012617
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	108167
ChEBI
CAS Number

Drug Properties

Molecular Weight	619.29
ALogP	-0.5304
MLogP	4.87
XLogP	10.203
HDA	2
HBD	0
Rotatable Bonds	14
TPSA	29.54
RO5 Violation	1