NPASS drugs

Drug Information

Drug ID:	NPD7645
Drug Name:	ME-3738
Molecular Formula:	C31H52O3
Canonical SMILES:	CO[C@@H]1CC(C)(C)C[C@@H]2[C@@]1(C)CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H]([C@]1(C)CO)O)C
Standard InCHI:	"InChI=1S/C31H52O3/c1-26(2)17-21-20-9-10-23-28(4)13-12-24(33)29(5,19-32)22(28)11-14-31(23,7)30(20,6)16-15-27(21,3)25(18-26)34-8/h9,21-25,32-33H,10-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29+,30+,31+/m0/s1"
Standard InCHIKey:	PKYIOGUKISFMKN-NUKYOBHGSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7645

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	67814
0.1-0.2	125963
0.2-0.3	13786
0.3-0.4	3272
0.4-0.5	644
0.5-0.6	146
0.6-0.7	50
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7727	NPC263821
Intermediate Similarity	0.7727	NPC498232
Intermediate Similarity	0.7692	NPC106439
Intermediate Similarity	0.7463	NPC258867
Remote Similarity	0.697	NPC201310
Remote Similarity	0.6935	NPC196753
Remote Similarity	0.6935	NPC501721
Remote Similarity	0.6719	NPC230295
Remote Similarity	0.6719	NPC324904
Remote Similarity	0.6719	NPC21949
Remote Similarity	0.6719	NPC98386
Remote Similarity	0.6719	NPC583670
Remote Similarity	0.6719	NPC601739
Remote Similarity	0.6567	NPC213412
Remote Similarity	0.6567	NPC47801
Remote Similarity	0.6567	NPC550060
Remote Similarity	0.6471	NPC18775
Remote Similarity	0.6471	NPC10417
Remote Similarity	0.6471	NPC516234
Remote Similarity	0.6462	NPC321092
Remote Similarity	0.6462	NPC45471
Remote Similarity	0.6406	NPC139897
Remote Similarity	0.6406	NPC325254
Remote Similarity	0.6406	NPC580585
Remote Similarity	0.6377	NPC21656
Remote Similarity	0.6377	NPC321292
Remote Similarity	0.6324	NPC321136
Remote Similarity	0.6308	NPC227744
Remote Similarity	0.6308	NPC555772
Remote Similarity	0.6286	NPC49776
Remote Similarity	0.6286	NPC63118
Remote Similarity	0.6286	NPC316806
Remote Similarity	0.6286	NPC262473
Remote Similarity	0.6234	NPC495273
Remote Similarity	0.6234	NPC500254
Remote Similarity	0.6212	NPC327196
Remote Similarity	0.6212	NPC247497
Remote Similarity	0.6212	NPC49896
Remote Similarity	0.6212	NPC166328
Remote Similarity	0.6212	NPC10839
Remote Similarity	0.6212	NPC319497
Remote Similarity	0.6212	NPC324213
Remote Similarity	0.6212	NPC138994
Remote Similarity	0.6154	NPC101475
Remote Similarity	0.6154	NPC325751
Remote Similarity	0.6154	NPC71250
Remote Similarity	0.6154	NPC133084
Remote Similarity	0.6154	NPC559857
Remote Similarity	0.6154	NPC607453
Remote Similarity	0.6087	NPC305216
Remote Similarity	0.6087	NPC183991
Remote Similarity	0.6061	NPC23171
Remote Similarity	0.6061	NPC326965
Remote Similarity	0.6	NPC540429
Remote Similarity	0.597	NPC544348
Remote Similarity	0.5938	NPC290598
Remote Similarity	0.5938	NPC311317
Remote Similarity	0.5938	NPC836
Remote Similarity	0.5938	NPC59884
Remote Similarity	0.5938	NPC70388
Remote Similarity	0.5938	NPC155246
Remote Similarity	0.5938	NPC30590
Remote Similarity	0.5938	NPC211633
Remote Similarity	0.5938	NPC154818
Remote Similarity	0.5938	NPC8220
Remote Similarity	0.5938	NPC490928
Remote Similarity	0.5938	NPC540011
Remote Similarity	0.5938	NPC543929
Remote Similarity	0.5938	NPC602672
Remote Similarity	0.5938	NPC610287
Remote Similarity	0.5821	NPC235341
Remote Similarity	0.5821	NPC210215
Remote Similarity	0.5821	NPC140932
Remote Similarity	0.5821	NPC492180
Remote Similarity	0.5797	NPC112017
Remote Similarity	0.5797	NPC233395
Remote Similarity	0.5797	NPC246708
Remote Similarity	0.5797	NPC159244
Remote Similarity	0.5797	NPC160269
Remote Similarity	0.5797	NPC502739
Remote Similarity	0.5775	NPC321233
Remote Similarity	0.5775	NPC84113
Remote Similarity	0.5775	NPC298151
Remote Similarity	0.5775	NPC583638
Remote Similarity	0.5758	NPC213279
Remote Similarity	0.5753	NPC263393
Remote Similarity	0.5753	NPC63138
Remote Similarity	0.5753	NPC46715
Remote Similarity	0.5753	NPC262920
Remote Similarity	0.5753	NPC520806
Remote Similarity	0.575	NPC237503
Remote Similarity	0.5735	NPC253402
Remote Similarity	0.5735	NPC324805
Remote Similarity	0.5735	NPC561612
Remote Similarity	0.5714	NPC110116
Remote Similarity	0.5679	NPC33736
Remote Similarity	0.5676	NPC128114
Remote Similarity	0.5676	NPC294360
Remote Similarity	0.5672	NPC323365
Remote Similarity	0.5672	NPC205732
Remote Similarity	0.5672	NPC311078
Remote Similarity	0.5672	NPC141948
Remote Similarity	0.5672	NPC189271
Remote Similarity	0.5672	NPC149543
Remote Similarity	0.5672	NPC192877
Remote Similarity	0.5672	NPC504113
Remote Similarity	0.5658	NPC102002
Remote Similarity	0.5634	NPC287554
Remote Similarity	0.5634	NPC289156
Remote Similarity	0.5634	NPC241925
Remote Similarity	0.5616	NPC137756
Remote Similarity	0.5588	NPC253807
Remote Similarity	0.5588	NPC158662
Remote Similarity	0.5588	NPC227566
Remote Similarity	0.5588	NPC138739
Remote Similarity	0.5588	NPC138685
Remote Similarity	0.5588	NPC500056
Remote Similarity	0.5588	NPC579344
Remote Similarity	0.5584	NPC258547
Remote Similarity	0.5584	NPC505263
Remote Similarity	0.5571	NPC163652
Remote Similarity	0.5571	NPC40767
Remote Similarity	0.5556	NPC270768
Remote Similarity	0.5556	NPC59263
Remote Similarity	0.5556	NPC213058
Remote Similarity	0.5556	NPC210106
Remote Similarity	0.5556	NPC192977
Remote Similarity	0.5556	NPC548738
Remote Similarity	0.5556	NPC580283
Remote Similarity	0.5556	NPC603010
Remote Similarity	0.5526	NPC206497
Remote Similarity	0.5526	NPC568707
Remote Similarity	0.5522	NPC311428
Remote Similarity	0.5507	NPC53744
Remote Similarity	0.5507	NPC207321
Remote Similarity	0.5507	NPC52088
Remote Similarity	0.5507	NPC179107
Remote Similarity	0.5507	NPC578456
Remote Similarity	0.5493	NPC268682
Remote Similarity	0.5493	NPC190360
Remote Similarity	0.5493	NPC146513
Remote Similarity	0.5493	NPC99020
Remote Similarity	0.5493	NPC300147
Remote Similarity	0.5479	NPC61543
Remote Similarity	0.5479	NPC293048
Remote Similarity	0.5479	NPC225585
Remote Similarity	0.5479	NPC607851
Remote Similarity	0.5467	NPC127689
Remote Similarity	0.5417	NPC100284
Remote Similarity	0.5373	NPC168046
Remote Similarity	0.5373	NPC497044
Remote Similarity	0.5366	NPC508432
Remote Similarity	0.5352	NPC36963
Remote Similarity	0.5352	NPC319776
Remote Similarity	0.5352	NPC48126
Remote Similarity	0.5342	NPC229281
Remote Similarity	0.5342	NPC121798
Remote Similarity	0.5342	NPC28336
Remote Similarity	0.5342	NPC234346
Remote Similarity	0.5333	NPC264916
Remote Similarity	0.5325	NPC120753
Remote Similarity	0.5294	NPC269631
Remote Similarity	0.5286	NPC576406
Remote Similarity	0.5278	NPC75871
Remote Similarity	0.5278	NPC7651
Remote Similarity	0.527	NPC295700
Remote Similarity	0.527	NPC234717
Remote Similarity	0.527	NPC66769
Remote Similarity	0.5263	NPC22669
Remote Similarity	0.5263	NPC130520
Remote Similarity	0.5263	NPC163520
Remote Similarity	0.5256	NPC150822
Remote Similarity	0.5224	NPC12118
Remote Similarity	0.5224	NPC27765
Remote Similarity	0.5224	NPC279461
Remote Similarity	0.5224	NPC174618
Remote Similarity	0.5224	NPC326354
Remote Similarity	0.5224	NPC122318
Remote Similarity	0.5224	NPC258491
Remote Similarity	0.5224	NPC191664
Remote Similarity	0.5224	NPC141887
Remote Similarity	0.5224	NPC291537
Remote Similarity	0.5224	NPC122418
Remote Similarity	0.5224	NPC491014
Remote Similarity	0.5224	NPC545618
Remote Similarity	0.5224	NPC595319
Remote Similarity	0.5224	NPC607723
Remote Similarity	0.5217	NPC34177
Remote Similarity	0.5217	NPC513827
Remote Similarity	0.5217	NPC534044
Remote Similarity	0.5217	NPC563602
Remote Similarity	0.5217	NPC582968
Remote Similarity	0.5205	NPC191965
Remote Similarity	0.5205	NPC597705
Remote Similarity	0.52	NPC208463
Remote Similarity	0.52	NPC164349
Remote Similarity	0.5169	NPC209787
Remote Similarity	0.5169	NPC29069
Remote Similarity	0.5147	NPC98759
Remote Similarity	0.5147	NPC225779

Drug Structure

NPD7645 OpenBabel08211712022D 36 40 0 0 1 0 0 0 0 0999 V2000 5.1669 0.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0972 -0.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5347 2.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0225 -0.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2245 3.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 -0.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 -2.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 -2.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3796 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2245 1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5103 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5347 0.4878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6898 -0.9756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.9756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5347 -2.4390 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3796 1.9512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2245 0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5347 1.4634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8449 -1.4634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5347 -1.4634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8449 0.4878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9981 -0.6185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 -2.9268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3796 2.9268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5103 0.2264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2245 -2.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 6 30 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 20 2 0 0 0 0 10 23 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 28 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 29 1 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 21 27 1 1 0 0 0 22 28 1 6 0 0 0 22 29 1 0 0 0 0 23 28 1 6 0 0 0 23 31 1 0 0 0 0 24 29 1 6 0 0 0 24 33 1 0 0 0 0 25 27 1 6 0 0 0 25 34 1 0 0 0 0 27 3 1 6 0 0 0 28 4 1 6 0 0 0 29 5 1 1 0 0 0 30 31 1 6 0 0 0 31 7 1 6 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015402
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	472.39
ALogP	1.7563
MLogP	4.54
XLogP	8.855
HDA	3
HBD	2
Rotatable Bonds	12
TPSA	49.69
RO5 Violation	1