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 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	108
0.1-0.2	921
0.2-0.3	3471
0.3-0.4	10473
0.4-0.5	7213
0.5-0.6	3649
0.6-0.7	3419
0.7-0.8	1204
0.8-0.85	317
0.85-0.9	76
0.9-0.95	18
0.95-1	21

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	0.9863	NPC196753
High Similarity	0.9863	NPC253807
High Similarity	0.9863	NPC158662
High Similarity	0.9863	NPC230295
High Similarity	0.9863	NPC98386
High Similarity	0.973	NPC53744
High Similarity	0.9726	NPC101475
High Similarity	0.9726	NPC40394
High Similarity	0.9726	NPC157996
High Similarity	0.9726	NPC34177
High Similarity	0.9595	NPC99168
High Similarity	0.9595	NPC22955
High Similarity	0.9595	NPC470396
High Similarity	0.9595	NPC300499
High Similarity	0.9595	NPC474989
High Similarity	0.9589	NPC122418
High Similarity	0.9589	NPC265328
High Similarity	0.9589	NPC120098
High Similarity	0.9589	NPC27765
High Similarity	0.9589	NPC30590
High Similarity	0.9589	NPC290598
High Similarity	0.9474	NPC242350
High Similarity	0.9467	NPC291379
High Similarity	0.9452	NPC34700
High Similarity	0.9452	NPC138374
High Similarity	0.9351	NPC304285
High Similarity	0.9351	NPC47763
High Similarity	0.9342	NPC295131
High Similarity	0.9324	NPC106364
High Similarity	0.9315	NPC100334
High Similarity	0.9231	NPC159168
High Similarity	0.9231	NPC253402
High Similarity	0.9221	NPC116202
High Similarity	0.92	NPC472805
High Similarity	0.92	NPC90979
High Similarity	0.9114	NPC238992
High Similarity	0.9079	NPC72507
High Similarity	0.9054	NPC91858
High Similarity	0.9	NPC191965
High Similarity	0.8987	NPC82538
High Similarity	0.8987	NPC237795
High Similarity	0.8919	NPC211009
High Similarity	0.8919	NPC182717
High Similarity	0.8889	NPC237344
High Similarity	0.8889	NPC137306
High Similarity	0.8889	NPC84121
High Similarity	0.8889	NPC213412
High Similarity	0.88	NPC243342
High Similarity	0.88	NPC477138
High Similarity	0.88	NPC471797
High Similarity	0.8784	NPC167706
High Similarity	0.8784	NPC301226
High Similarity	0.8765	NPC133954
High Similarity	0.8701	NPC470711
High Similarity	0.8701	NPC477924
High Similarity	0.8701	NPC470758
High Similarity	0.8701	NPC471798
High Similarity	0.869	NPC471432
High Similarity	0.869	NPC471433
High Similarity	0.8684	NPC477923
High Similarity	0.8684	NPC66566
High Similarity	0.8684	NPC291503
High Similarity	0.8684	NPC144075
High Similarity	0.8675	NPC40552
High Similarity	0.8675	NPC246708
High Similarity	0.8667	NPC471799
High Similarity	0.8659	NPC74363
High Similarity	0.8659	NPC477579
High Similarity	0.8659	NPC235341
High Similarity	0.8659	NPC475862
High Similarity	0.8659	NPC95594
High Similarity	0.8625	NPC248886
High Similarity	0.859	NPC285761
High Similarity	0.859	NPC167037
High Similarity	0.859	NPC244385
High Similarity	0.859	NPC138621
High Similarity	0.859	NPC6978
High Similarity	0.8571	NPC121798
High Similarity	0.8571	NPC237460
High Similarity	0.8571	NPC187785
High Similarity	0.8571	NPC470588
High Similarity	0.8571	NPC130520
High Similarity	0.8571	NPC263393
High Similarity	0.8571	NPC470749
High Similarity	0.8571	NPC293048
High Similarity	0.8571	NPC127689
High Similarity	0.8571	NPC234346
High Similarity	0.8571	NPC78067
High Similarity	0.8571	NPC106432
High Similarity	0.8571	NPC61543
High Similarity	0.8571	NPC259875
High Similarity	0.8571	NPC93662
High Similarity	0.8571	NPC225585
High Similarity	0.8571	NPC270768
High Similarity	0.8571	NPC189883
High Similarity	0.8571	NPC59263
High Similarity	0.8571	NPC278091
High Similarity	0.8554	NPC242468
High Similarity	0.8554	NPC98442
High Similarity	0.8554	NPC171203
High Similarity	0.8554	NPC307426
High Similarity	0.8554	NPC88716
High Similarity	0.8554	NPC293564
High Similarity	0.8554	NPC102683
High Similarity	0.8554	NPC68160
High Similarity	0.8554	NPC142415
High Similarity	0.8554	NPC18064
High Similarity	0.8554	NPC51700
High Similarity	0.8554	NPC73064
High Similarity	0.8554	NPC130577
High Similarity	0.8537	NPC477578
High Similarity	0.8533	NPC110799
High Similarity	0.8533	NPC242001
High Similarity	0.85	NPC290495
High Similarity	0.85	NPC195334
Intermediate Similarity	0.8488	NPC86368
Intermediate Similarity	0.8481	NPC1319
Intermediate Similarity	0.8481	NPC273410
Intermediate Similarity	0.8481	NPC80530
Intermediate Similarity	0.8481	NPC472463
Intermediate Similarity	0.8471	NPC130278
Intermediate Similarity	0.8471	NPC77796
Intermediate Similarity	0.8471	NPC111110
Intermediate Similarity	0.8471	NPC86372
Intermediate Similarity	0.8471	NPC126369
Intermediate Similarity	0.8471	NPC92885
Intermediate Similarity	0.8471	NPC172361
Intermediate Similarity	0.8471	NPC470589
Intermediate Similarity	0.8471	NPC476226
Intermediate Similarity	0.8462	NPC130136
Intermediate Similarity	0.8462	NPC91594
Intermediate Similarity	0.8462	NPC214570
Intermediate Similarity	0.8452	NPC181225
Intermediate Similarity	0.8452	NPC473242
Intermediate Similarity	0.8452	NPC17733
Intermediate Similarity	0.8452	NPC52169
Intermediate Similarity	0.8452	NPC470629
Intermediate Similarity	0.8452	NPC290690
Intermediate Similarity	0.8452	NPC182797
Intermediate Similarity	0.8452	NPC474512
Intermediate Similarity	0.8442	NPC231256
Intermediate Similarity	0.8442	NPC240235
Intermediate Similarity	0.8442	NPC257347
Intermediate Similarity	0.8442	NPC178383
Intermediate Similarity	0.8442	NPC471723
Intermediate Similarity	0.8442	NPC212879
Intermediate Similarity	0.8442	NPC141071
Intermediate Similarity	0.8442	NPC104387
Intermediate Similarity	0.8434	NPC72638
Intermediate Similarity	0.8415	NPC209802
Intermediate Similarity	0.8415	NPC180834
Intermediate Similarity	0.84	NPC145498
Intermediate Similarity	0.84	NPC92801
Intermediate Similarity	0.8395	NPC470049
Intermediate Similarity	0.8395	NPC286786
Intermediate Similarity	0.8395	NPC30166
Intermediate Similarity	0.8395	NPC163236
Intermediate Similarity	0.8378	NPC208999
Intermediate Similarity	0.8378	NPC94192
Intermediate Similarity	0.8375	NPC322313
Intermediate Similarity	0.8375	NPC236237
Intermediate Similarity	0.8375	NPC102253
Intermediate Similarity	0.8375	NPC13554
Intermediate Similarity	0.8375	NPC236112
Intermediate Similarity	0.8372	NPC228784
Intermediate Similarity	0.8372	NPC324341
Intermediate Similarity	0.8372	NPC155120
Intermediate Similarity	0.8372	NPC282616
Intermediate Similarity	0.8372	NPC966
Intermediate Similarity	0.8372	NPC288833
Intermediate Similarity	0.8354	NPC148977
Intermediate Similarity	0.8354	NPC65897
Intermediate Similarity	0.8354	NPC302041
Intermediate Similarity	0.8354	NPC275910
Intermediate Similarity	0.8354	NPC312328
Intermediate Similarity	0.8354	NPC476314
Intermediate Similarity	0.8354	NPC85346
Intermediate Similarity	0.8354	NPC11908
Intermediate Similarity	0.8353	NPC198664
Intermediate Similarity	0.8353	NPC95246
Intermediate Similarity	0.8353	NPC161751
Intermediate Similarity	0.8353	NPC474972
Intermediate Similarity	0.8353	NPC25906
Intermediate Similarity	0.8353	NPC143232
Intermediate Similarity	0.8353	NPC69627
Intermediate Similarity	0.8353	NPC64872
Intermediate Similarity	0.8353	NPC290972
Intermediate Similarity	0.8353	NPC274330
Intermediate Similarity	0.8333	NPC129165
Intermediate Similarity	0.8333	NPC240604
Intermediate Similarity	0.8333	NPC470620
Intermediate Similarity	0.8333	NPC14112
Intermediate Similarity	0.8333	NPC321016
Intermediate Similarity	0.8333	NPC107059
Intermediate Similarity	0.8333	NPC73875
Intermediate Similarity	0.8333	NPC477925
Intermediate Similarity	0.8333	NPC202642
Intermediate Similarity	0.8333	NPC300324
Intermediate Similarity	0.8333	NPC134330
Intermediate Similarity	0.8333	NPC46160

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
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