NPASS drugs

Drug Information

Drug ID:	NPD3529
Drug Name:	Mavoglurant
Molecular Formula:	C19H23NO3
Canonical SMILES:	COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(c1)C
Standard InCHI:	InChI=1S/C19H23NO3/c1-14-5-3-6-15(13-14)8-11-19(22)10-4-7-17-16(19)9-12-20(17)18(21)23-2/h3,5-6,13,16-17,22H,4,7,9-10,12H2,1-2H3/t16-,17-,19-/m1/s1
Standard InCHIKey:	ZFPZEYHRWGMJCV-ZHALLVOQSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3529

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	86
0.1-0.2	678
0.2-0.3	1726
0.3-0.4	10502
0.4-0.5	14584
0.5-0.6	2994
0.6-0.7	315
0.7-0.8	5
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	0.7143	NPC169485
Intermediate Similarity	0.7143	NPC317474
Intermediate Similarity	0.7143	NPC213126
Intermediate Similarity	0.7143	NPC84281
Intermediate Similarity	0.7143	NPC291027
Remote Similarity	0.6901	NPC474855
Remote Similarity	0.6901	NPC474811
Remote Similarity	0.6901	NPC293377
Remote Similarity	0.6901	NPC260045
Remote Similarity	0.6901	NPC76785
Remote Similarity	0.6901	NPC475598
Remote Similarity	0.6901	NPC151706
Remote Similarity	0.6901	NPC273907
Remote Similarity	0.6901	NPC474787
Remote Similarity	0.6901	NPC79465
Remote Similarity	0.6901	NPC476102
Remote Similarity	0.6901	NPC475318
Remote Similarity	0.6901	NPC9687
Remote Similarity	0.6901	NPC90194
Remote Similarity	0.6901	NPC118099
Remote Similarity	0.6901	NPC49577
Remote Similarity	0.6889	NPC252878
Remote Similarity	0.6866	NPC476990
Remote Similarity	0.6849	NPC471516
Remote Similarity	0.6838	NPC46427
Remote Similarity	0.6815	NPC202521
Remote Similarity	0.6797	NPC292758
Remote Similarity	0.6797	NPC65855
Remote Similarity	0.6786	NPC69496
Remote Similarity	0.6736	NPC471265
Remote Similarity	0.6736	NPC471264
Remote Similarity	0.6715	NPC6975
Remote Similarity	0.6713	NPC64897
Remote Similarity	0.6713	NPC90693
Remote Similarity	0.6711	NPC138775
Remote Similarity	0.6692	NPC269340
Remote Similarity	0.6689	NPC209509
Remote Similarity	0.6643	NPC245836
Remote Similarity	0.6643	NPC233910
Remote Similarity	0.6623	NPC129666
Remote Similarity	0.6621	NPC478140
Remote Similarity	0.6619	NPC474847
Remote Similarity	0.6612	NPC474974
Remote Similarity	0.66	NPC475578
Remote Similarity	0.6596	NPC295478
Remote Similarity	0.6571	NPC65310
Remote Similarity	0.6571	NPC278097
Remote Similarity	0.6569	NPC314192
Remote Similarity	0.6567	NPC470544
Remote Similarity	0.6554	NPC161069
Remote Similarity	0.6541	NPC33742
Remote Similarity	0.6528	NPC287401
Remote Similarity	0.6528	NPC3202
Remote Similarity	0.6519	NPC470545
Remote Similarity	0.6513	NPC212799
Remote Similarity	0.651	NPC476978
Remote Similarity	0.6503	NPC255447
Remote Similarity	0.65	NPC472414
Remote Similarity	0.6496	NPC200964
Remote Similarity	0.6494	NPC122590
Remote Similarity	0.649	NPC329761
Remote Similarity	0.649	NPC225648
Remote Similarity	0.6486	NPC269398
Remote Similarity	0.6486	NPC239770
Remote Similarity	0.6486	NPC263493
Remote Similarity	0.6486	NPC243162
Remote Similarity	0.6479	NPC40488
Remote Similarity	0.6479	NPC71271
Remote Similarity	0.6475	NPC474082
Remote Similarity	0.6475	NPC175726
Remote Similarity	0.6471	NPC470546
Remote Similarity	0.6467	NPC5620
Remote Similarity	0.6463	NPC92784
Remote Similarity	0.6463	NPC476133
Remote Similarity	0.6463	NPC98424
Remote Similarity	0.6463	NPC178662
Remote Similarity	0.6463	NPC470884
Remote Similarity	0.6458	NPC42423
Remote Similarity	0.6444	NPC315276
Remote Similarity	0.6444	NPC14672
Remote Similarity	0.6444	NPC285926
Remote Similarity	0.6443	NPC139326
Remote Similarity	0.6443	NPC108852
Remote Similarity	0.6443	NPC261709
Remote Similarity	0.6443	NPC111586
Remote Similarity	0.6435	NPC231986
Remote Similarity	0.6429	NPC222466
Remote Similarity	0.6429	NPC162104
Remote Similarity	0.6419	NPC239762
Remote Similarity	0.6419	NPC163392
Remote Similarity	0.6418	NPC246904
Remote Similarity	0.6412	NPC158854
Remote Similarity	0.6405	NPC2501
Remote Similarity	0.6395	NPC175870
Remote Similarity	0.6389	NPC130309
Remote Similarity	0.6383	NPC101719
Remote Similarity	0.6382	NPC237240
Remote Similarity	0.6382	NPC31171
Remote Similarity	0.6377	NPC321133
Remote Similarity	0.637	NPC473573
Remote Similarity	0.637	NPC228511
Remote Similarity	0.637	NPC248283
Remote Similarity	0.6364	NPC17374
Remote Similarity	0.6364	NPC473322
Remote Similarity	0.6358	NPC316008
Remote Similarity	0.6358	NPC313867
Remote Similarity	0.6358	NPC315266
Remote Similarity	0.6358	NPC322878
Remote Similarity	0.6357	NPC472415
Remote Similarity	0.6351	NPC281104
Remote Similarity	0.6343	NPC35850
Remote Similarity	0.6343	NPC276949
Remote Similarity	0.634	NPC472100
Remote Similarity	0.634	NPC264589
Remote Similarity	0.634	NPC173934
Remote Similarity	0.6331	NPC316896
Remote Similarity	0.6331	NPC71684
Remote Similarity	0.6329	NPC217801
Remote Similarity	0.6327	NPC113325
Remote Similarity	0.6327	NPC279045
Remote Similarity	0.6319	NPC200589
Remote Similarity	0.6319	NPC300315
Remote Similarity	0.6316	NPC49565
Remote Similarity	0.6316	NPC262216
Remote Similarity	0.6316	NPC314358
Remote Similarity	0.6316	NPC262077
Remote Similarity	0.6312	NPC225319
Remote Similarity	0.6312	NPC22746
Remote Similarity	0.6312	NPC73644
Remote Similarity	0.6308	NPC474973
Remote Similarity	0.6308	NPC474804
Remote Similarity	0.6308	NPC130898
Remote Similarity	0.6306	NPC476268
Remote Similarity	0.6299	NPC228400
Remote Similarity	0.6299	NPC476757
Remote Similarity	0.6299	NPC214200
Remote Similarity	0.6299	NPC225079
Remote Similarity	0.6294	NPC152850
Remote Similarity	0.6294	NPC89923
Remote Similarity	0.6294	NPC105114
Remote Similarity	0.6294	NPC71933
Remote Similarity	0.6294	NPC239990
Remote Similarity	0.6291	NPC314388
Remote Similarity	0.6291	NPC315283
Remote Similarity	0.6291	NPC52748
Remote Similarity	0.629	NPC303045
Remote Similarity	0.629	NPC58674
Remote Similarity	0.629	NPC161972
Remote Similarity	0.6286	NPC109151
Remote Similarity	0.6284	NPC127741
Remote Similarity	0.6279	NPC88267
Remote Similarity	0.6279	NPC113326
Remote Similarity	0.6279	NPC224610
Remote Similarity	0.6279	NPC194390
Remote Similarity	0.6275	NPC328824
Remote Similarity	0.627	NPC322598
Remote Similarity	0.6268	NPC477249
Remote Similarity	0.6268	NPC477248
Remote Similarity	0.6267	NPC150712
Remote Similarity	0.6267	NPC476989
Remote Similarity	0.6258	NPC201692
Remote Similarity	0.625	NPC101139
Remote Similarity	0.625	NPC111428
Remote Similarity	0.625	NPC66177
Remote Similarity	0.625	NPC8305
Remote Similarity	0.625	NPC235460
Remote Similarity	0.625	NPC268763
Remote Similarity	0.624	NPC25565
Remote Similarity	0.6234	NPC240848
Remote Similarity	0.6233	NPC246079
Remote Similarity	0.6231	NPC143516
Remote Similarity	0.623	NPC316108
Remote Similarity	0.6226	NPC297145
Remote Similarity	0.6226	NPC197743
Remote Similarity	0.6224	NPC136453
Remote Similarity	0.6212	NPC473676
Remote Similarity	0.6212	NPC475006
Remote Similarity	0.6209	NPC472103
Remote Similarity	0.6197	NPC285394
Remote Similarity	0.619	NPC475439
Remote Similarity	0.619	NPC472258
Remote Similarity	0.619	NPC313663
Remote Similarity	0.619	NPC311242
Remote Similarity	0.619	NPC473501
Remote Similarity	0.6188	NPC153694
Remote Similarity	0.6188	NPC211525
Remote Similarity	0.6186	NPC477770
Remote Similarity	0.6181	NPC319766
Remote Similarity	0.6178	NPC4108
Remote Similarity	0.6174	NPC68865
Remote Similarity	0.6173	NPC472120
Remote Similarity	0.6173	NPC472101
Remote Similarity	0.6172	NPC474582
Remote Similarity	0.617	NPC26285
Remote Similarity	0.6164	NPC126859
Remote Similarity	0.6164	NPC157311
Remote Similarity	0.6164	NPC259665
Remote Similarity	0.6164	NPC183722
Remote Similarity	0.6164	NPC89769
Remote Similarity	0.6154	NPC203005

Drug Structure

NPD3529 OpenBabel08211703112D 24 26 0 0 1 0 0 0 0 0999 V2000 -5.6581 -0.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1581 -3.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1581 -3.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1581 -1.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1581 -1.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -1.4781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2079 -0.9781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -2.4781 0.0000 C 0 0 1 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 1.6473 0.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1581 -3.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 1.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1581 -3.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 23 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 14 1 0 0 0 0 6 15 2 0 0 0 0 8 11 3 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 19 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 6 0 0 0 17 7 1 6 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 11 1 1 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003108
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9926832
ChEBI
CAS Number

Drug Properties

Molecular Weight	313.17
ALogP	-0.4478
MLogP	3.11
XLogP	4.743
HDA	4
HBD	1
Rotatable Bonds	5
TPSA	49.77
RO5 Violation	0