NPASS drugs

Drug Information

Drug ID:	NPD8167
Drug Name:	eldacimibe
Molecular Formula:	C39H58N2O5
Canonical SMILES:	CCCCCCN(C(=C1C(=O)OC(OC1=O)(C)C)Nc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)Cc1ccc(cc1)CC(C)(C)C
Standard InCHI:	InChI=1S/C39H58N2O5/c1-13-14-15-16-21-41(25-27-19-17-26(18-20-27)24-36(2,3)4)33(31-34(43)45-39(11,12)46-35(31)44)40-28-22-29(37(5,6)7)32(42)30(23-28)38(8,9)10/h17-20,22-23,40,42H,13-16,21,24-25H2,1-12H3
Standard InCHIKey:	HGLFNRGXRCKGSW-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8167

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	202
0.1-0.2	1046
0.2-0.3	3682
0.3-0.4	8721
0.4-0.5	8876
0.5-0.6	7987
0.6-0.7	365
0.7-0.8	11
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	0.7389	NPC292143
Intermediate Similarity	0.7389	NPC139506
Intermediate Similarity	0.7377	NPC126676
Intermediate Similarity	0.7377	NPC469671
Intermediate Similarity	0.7333	NPC199737
Intermediate Similarity	0.7135	NPC471778
Intermediate Similarity	0.7113	NPC5630
Intermediate Similarity	0.7097	NPC112336
Intermediate Similarity	0.7097	NPC474814
Intermediate Similarity	0.7072	NPC469428
Intermediate Similarity	0.7026	NPC474059
Remote Similarity	0.6935	NPC303214
Remote Similarity	0.6931	NPC232600
Remote Similarity	0.6865	NPC230942
Remote Similarity	0.6865	NPC315498
Remote Similarity	0.6818	NPC203628
Remote Similarity	0.6771	NPC127082
Remote Similarity	0.6763	NPC470441
Remote Similarity	0.6737	NPC85482
Remote Similarity	0.6683	NPC474904
Remote Similarity	0.665	NPC475411
Remote Similarity	0.6616	NPC276674
Remote Similarity	0.6616	NPC33902
Remote Similarity	0.6602	NPC471489
Remote Similarity	0.6602	NPC472330
Remote Similarity	0.6602	NPC472329
Remote Similarity	0.66	NPC313293
Remote Similarity	0.6566	NPC477391
Remote Similarity	0.6561	NPC204867
Remote Similarity	0.655	NPC320088
Remote Similarity	0.6548	NPC470317
Remote Similarity	0.6526	NPC119722
Remote Similarity	0.652	NPC162653
Remote Similarity	0.6515	NPC179704
Remote Similarity	0.6509	NPC269449
Remote Similarity	0.6505	NPC317727
Remote Similarity	0.6505	NPC212163
Remote Similarity	0.65	NPC21425
Remote Similarity	0.6497	NPC316574
Remote Similarity	0.6482	NPC249405
Remote Similarity	0.648	NPC474815
Remote Similarity	0.6464	NPC323798
Remote Similarity	0.6456	NPC265642
Remote Similarity	0.6456	NPC138615
Remote Similarity	0.6456	NPC17677
Remote Similarity	0.6456	NPC132874
Remote Similarity	0.6456	NPC218733
Remote Similarity	0.6447	NPC287588
Remote Similarity	0.6442	NPC295676
Remote Similarity	0.644	NPC70172
Remote Similarity	0.644	NPC471124
Remote Similarity	0.6436	NPC312531
Remote Similarity	0.6435	NPC234772
Remote Similarity	0.6429	NPC285941
Remote Similarity	0.6424	NPC222982
Remote Similarity	0.6422	NPC302001
Remote Similarity	0.6408	NPC314948
Remote Similarity	0.6404	NPC22476
Remote Similarity	0.6402	NPC471122
Remote Similarity	0.6396	NPC94174
Remote Similarity	0.6381	NPC475448
Remote Similarity	0.6381	NPC246983
Remote Similarity	0.6378	NPC144691
Remote Similarity	0.6378	NPC473329
Remote Similarity	0.6378	NPC225857
Remote Similarity	0.6377	NPC23080
Remote Similarity	0.6377	NPC193906
Remote Similarity	0.6372	NPC127996
Remote Similarity	0.6368	NPC478075
Remote Similarity	0.6359	NPC2672
Remote Similarity	0.6355	NPC25961
Remote Similarity	0.6354	NPC470090
Remote Similarity	0.6351	NPC244606
Remote Similarity	0.6351	NPC301292
Remote Similarity	0.6351	NPC156728
Remote Similarity	0.6351	NPC313112
Remote Similarity	0.6351	NPC87714
Remote Similarity	0.6351	NPC475147
Remote Similarity	0.635	NPC477392
Remote Similarity	0.635	NPC315934
Remote Similarity	0.6349	NPC61013
Remote Similarity	0.6347	NPC288110
Remote Similarity	0.6346	NPC107828
Remote Similarity	0.6346	NPC90358
Remote Similarity	0.6341	NPC470485
Remote Similarity	0.6335	NPC475983
Remote Similarity	0.6333	NPC1464
Remote Similarity	0.6333	NPC475223
Remote Similarity	0.6333	NPC288759
Remote Similarity	0.6333	NPC15987
Remote Similarity	0.6332	NPC190461
Remote Similarity	0.633	NPC126556
Remote Similarity	0.6329	NPC478049
Remote Similarity	0.6327	NPC95412
Remote Similarity	0.6324	NPC470483
Remote Similarity	0.6316	NPC313720
Remote Similarity	0.6316	NPC36495
Remote Similarity	0.6316	NPC17160
Remote Similarity	0.6316	NPC25897
Remote Similarity	0.6316	NPC29647
Remote Similarity	0.6308	NPC83241
Remote Similarity	0.6308	NPC475133
Remote Similarity	0.6305	NPC316405
Remote Similarity	0.63	NPC469831
Remote Similarity	0.6296	NPC63370
Remote Similarity	0.6296	NPC36836
Remote Similarity	0.6294	NPC471743
Remote Similarity	0.6291	NPC198160
Remote Similarity	0.629	NPC128476
Remote Similarity	0.6289	NPC33507
Remote Similarity	0.6286	NPC176371
Remote Similarity	0.6286	NPC136573
Remote Similarity	0.6284	NPC469928
Remote Similarity	0.6283	NPC93653
Remote Similarity	0.6283	NPC248117
Remote Similarity	0.6283	NPC79328
Remote Similarity	0.6281	NPC70092
Remote Similarity	0.6281	NPC298320
Remote Similarity	0.6275	NPC106833
Remote Similarity	0.6275	NPC469497
Remote Similarity	0.6274	NPC133156
Remote Similarity	0.6273	NPC219397
Remote Similarity	0.6269	NPC471742
Remote Similarity	0.6263	NPC477187
Remote Similarity	0.6263	NPC123241
Remote Similarity	0.6262	NPC203972
Remote Similarity	0.6262	NPC78284
Remote Similarity	0.6261	NPC478080
Remote Similarity	0.625	NPC72291
Remote Similarity	0.625	NPC472191
Remote Similarity	0.625	NPC293458
Remote Similarity	0.6244	NPC470548
Remote Similarity	0.6243	NPC47986
Remote Similarity	0.6243	NPC181526
Remote Similarity	0.6243	NPC204156
Remote Similarity	0.6238	NPC138830
Remote Similarity	0.6238	NPC52262
Remote Similarity	0.6232	NPC469815
Remote Similarity	0.6232	NPC230313
Remote Similarity	0.6232	NPC21483
Remote Similarity	0.6232	NPC469816
Remote Similarity	0.6232	NPC198205
Remote Similarity	0.6231	NPC6974
Remote Similarity	0.623	NPC193410
Remote Similarity	0.6225	NPC128751
Remote Similarity	0.6221	NPC116178
Remote Similarity	0.622	NPC311054
Remote Similarity	0.622	NPC112752
Remote Similarity	0.6215	NPC476685
Remote Similarity	0.6215	NPC476689
Remote Similarity	0.6215	NPC476687
Remote Similarity	0.6214	NPC114039
Remote Similarity	0.6214	NPC206109
Remote Similarity	0.6211	NPC315257
Remote Similarity	0.6209	NPC469732
Remote Similarity	0.6209	NPC314113
Remote Similarity	0.6205	NPC470971
Remote Similarity	0.6205	NPC115588
Remote Similarity	0.6205	NPC19175
Remote Similarity	0.6205	NPC209377
Remote Similarity	0.6198	NPC320064
Remote Similarity	0.6197	NPC470484
Remote Similarity	0.6193	NPC217903
Remote Similarity	0.6193	NPC74562
Remote Similarity	0.6193	NPC321166
Remote Similarity	0.6193	NPC151781
Remote Similarity	0.6193	NPC316181
Remote Similarity	0.6188	NPC97584
Remote Similarity	0.6188	NPC251071
Remote Similarity	0.6186	NPC24954
Remote Similarity	0.6184	NPC45850
Remote Similarity	0.6181	NPC186669
Remote Similarity	0.618	NPC469722
Remote Similarity	0.6179	NPC471436
Remote Similarity	0.6173	NPC223077
Remote Similarity	0.6173	NPC56887
Remote Similarity	0.6173	NPC469915
Remote Similarity	0.6173	NPC193853
Remote Similarity	0.6173	NPC195392
Remote Similarity	0.6172	NPC90967
Remote Similarity	0.6172	NPC198390
Remote Similarity	0.6169	NPC288305
Remote Similarity	0.6168	NPC261388
Remote Similarity	0.6166	NPC289776
Remote Similarity	0.6166	NPC133470
Remote Similarity	0.6166	NPC191863
Remote Similarity	0.6165	NPC28510
Remote Similarity	0.6164	NPC189661
Remote Similarity	0.6164	NPC298449
Remote Similarity	0.6162	NPC152212
Remote Similarity	0.6161	NPC127178
Remote Similarity	0.6158	NPC132751
Remote Similarity	0.6157	NPC46990
Remote Similarity	0.6154	NPC77777
Remote Similarity	0.6154	NPC243626
Remote Similarity	0.6154	NPC238430
Remote Similarity	0.615	NPC218594
Remote Similarity	0.615	NPC99043
Remote Similarity	0.615	NPC473458
Remote Similarity	0.6145	NPC253476

Drug Structure

NPD8167 OpenBabel08211713002D 48 50 0 0 0 0 0 0 0 0999 V2000 -5.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 7.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 7.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4282 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 6 37 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 9 38 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 26 2 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 27 2 0 0 0 0 20 27 1 0 0 0 0 21 41 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 28 1 0 0 0 0 23 30 2 0 0 0 0 24 26 1 0 0 0 0 24 36 1 0 0 0 0 25 27 1 0 0 0 0 25 41 1 0 0 0 0 28 40 1 0 0 0 0 29 32 2 0 0 0 0 29 37 1 0 0 0 0 30 32 1 0 0 0 0 30 38 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 32 42 1 0 0 0 0 33 40 1 0 0 0 0 33 41 1 0 0 0 0 34 43 2 0 0 0 0 34 45 1 0 0 0 0 35 44 2 0 0 0 0 35 46 1 0 0 0 0 39 45 1 0 0 0 0 39 46 1 0 0 0 0 40 47 1 0 0 0 0 42 48 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010408
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	634.43
ALogP	3.4017
MLogP	4.98
XLogP	14.537
HDA	6
HBD	2
Rotatable Bonds	27
TPSA	88.1
RO5 Violation	2