NPASS drugs

Drug Information

Drug ID:	NPD5770
Drug Name:	Dalcetrapib
Molecular Formula:	C23H35NO2S
Canonical SMILES:	CCC(CC1(CCCCC1)C(=Nc1ccccc1SC(=O)C(C)C)O)CC
Standard InCHI:	InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)
Standard InCHIKey:	YZQLWPMZQVHJED-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5770

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	95
0.1-0.2	835
0.2-0.3	3943
0.3-0.4	16924
0.4-0.5	7696
0.5-0.6	1320
0.6-0.7	75
0.7-0.8	2
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	0.7094	NPC476483
Intermediate Similarity	0.7037	NPC474926
Remote Similarity	0.6906	NPC316746
Remote Similarity	0.6846	NPC205652
Remote Similarity	0.6788	NPC325013
Remote Similarity	0.6774	NPC178681
Remote Similarity	0.6742	NPC147957
Remote Similarity	0.6718	NPC470550
Remote Similarity	0.6695	NPC471307
Remote Similarity	0.6695	NPC159178
Remote Similarity	0.6695	NPC209764
Remote Similarity	0.6695	NPC78154
Remote Similarity	0.6695	NPC121872
Remote Similarity	0.6695	NPC74936
Remote Similarity	0.6695	NPC78041
Remote Similarity	0.6695	NPC141139
Remote Similarity	0.6667	NPC15839
Remote Similarity	0.664	NPC471317
Remote Similarity	0.661	NPC470877
Remote Similarity	0.6594	NPC317758
Remote Similarity	0.6529	NPC471309
Remote Similarity	0.6525	NPC101372
Remote Similarity	0.6508	NPC202613
Remote Similarity	0.6491	NPC307456
Remote Similarity	0.6424	NPC477556
Remote Similarity	0.6423	NPC25565
Remote Similarity	0.6405	NPC321617
Remote Similarity	0.6371	NPC473501
Remote Similarity	0.6371	NPC475439
Remote Similarity	0.6364	NPC314431
Remote Similarity	0.6364	NPC477432
Remote Similarity	0.6341	NPC161972
Remote Similarity	0.6341	NPC303045
Remote Similarity	0.6328	NPC328877
Remote Similarity	0.6309	NPC243162
Remote Similarity	0.6306	NPC114808
Remote Similarity	0.6276	NPC53044
Remote Similarity	0.6275	NPC470579
Remote Similarity	0.6267	NPC316202
Remote Similarity	0.624	NPC311242
Remote Similarity	0.6234	NPC254798
Remote Similarity	0.621	NPC58674
Remote Similarity	0.6204	NPC254088
Remote Similarity	0.6197	NPC205946
Remote Similarity	0.6184	NPC314287
Remote Similarity	0.6183	NPC37584
Remote Similarity	0.6181	NPC259098
Remote Similarity	0.6181	NPC197680
Remote Similarity	0.6148	NPC172128
Remote Similarity	0.6144	NPC472103
Remote Similarity	0.6138	NPC473417
Remote Similarity	0.6131	NPC470544
Remote Similarity	0.6124	NPC471310
Remote Similarity	0.6116	NPC30445
Remote Similarity	0.6107	NPC327481
Remote Similarity	0.6103	NPC471318
Remote Similarity	0.6098	NPC226438
Remote Similarity	0.6093	NPC315051
Remote Similarity	0.6087	NPC470545
Remote Similarity	0.6077	NPC88267
Remote Similarity	0.6077	NPC113326
Remote Similarity	0.6077	NPC224610
Remote Similarity	0.6077	NPC194390
Remote Similarity	0.6074	NPC474584
Remote Similarity	0.6069	NPC150863
Remote Similarity	0.6065	NPC472100
Remote Similarity	0.6056	NPC472415
Remote Similarity	0.6045	NPC319579
Remote Similarity	0.6043	NPC264580
Remote Similarity	0.6043	NPC470546
Remote Similarity	0.6027	NPC300315
Remote Similarity	0.6026	NPC212799
Remote Similarity	0.6025	NPC211525
Remote Similarity	0.6025	NPC153694
Remote Similarity	0.6016	NPC12730
Remote Similarity	0.6016	NPC316108
Remote Similarity	0.6	NPC478079
Remote Similarity	0.5988	NPC263709
Remote Similarity	0.5988	NPC148468
Remote Similarity	0.5988	NPC243673
Remote Similarity	0.5988	NPC97380
Remote Similarity	0.5988	NPC63210
Remote Similarity	0.5988	NPC310403
Remote Similarity	0.5987	NPC472243
Remote Similarity	0.5985	NPC33742
Remote Similarity	0.5985	NPC191215
Remote Similarity	0.5985	NPC274089
Remote Similarity	0.5972	NPC472414
Remote Similarity	0.596	NPC287358
Remote Similarity	0.5959	NPC278451
Remote Similarity	0.5957	NPC477061
Remote Similarity	0.5957	NPC45777
Remote Similarity	0.5951	NPC68650
Remote Similarity	0.5946	NPC476685
Remote Similarity	0.5946	NPC476687
Remote Similarity	0.5946	NPC476689
Remote Similarity	0.594	NPC76327
Remote Similarity	0.5939	NPC470069
Remote Similarity	0.5939	NPC52059
Remote Similarity	0.5935	NPC176858
Remote Similarity	0.5929	NPC310467
Remote Similarity	0.5926	NPC104345
Remote Similarity	0.5924	NPC13470
Remote Similarity	0.5918	NPC472245
Remote Similarity	0.5918	NPC280807
Remote Similarity	0.5915	NPC472121
Remote Similarity	0.5915	NPC71684
Remote Similarity	0.5912	NPC35850
Remote Similarity	0.5912	NPC276949
Remote Similarity	0.5909	NPC472241
Remote Similarity	0.5909	NPC211551
Remote Similarity	0.5906	NPC130655
Remote Similarity	0.5904	NPC278887
Remote Similarity	0.5902	NPC473031
Remote Similarity	0.5902	NPC471638
Remote Similarity	0.5901	NPC473297
Remote Similarity	0.5887	NPC191444
Remote Similarity	0.5887	NPC226143
Remote Similarity	0.5878	NPC183722
Remote Similarity	0.5878	NPC474430
Remote Similarity	0.5877	NPC66775
Remote Similarity	0.5874	NPC39818
Remote Similarity	0.5871	NPC478040
Remote Similarity	0.5867	NPC184437
Remote Similarity	0.5864	NPC477157
Remote Similarity	0.5864	NPC477156
Remote Similarity	0.5862	NPC470343
Remote Similarity	0.5862	NPC472244
Remote Similarity	0.5857	NPC169328
Remote Similarity	0.5857	NPC192209
Remote Similarity	0.5855	NPC477557
Remote Similarity	0.5854	NPC325441
Remote Similarity	0.5854	NPC12429
Remote Similarity	0.5852	NPC255721
Remote Similarity	0.585	NPC71271
Remote Similarity	0.585	NPC116057
Remote Similarity	0.585	NPC472413
Remote Similarity	0.5846	NPC469457
Remote Similarity	0.5845	NPC478015
Remote Similarity	0.5845	NPC478014
Remote Similarity	0.5845	NPC190663
Remote Similarity	0.5845	NPC478016
Remote Similarity	0.5845	NPC317564
Remote Similarity	0.5844	NPC468984
Remote Similarity	0.5839	NPC42423
Remote Similarity	0.5833	NPC311330
Remote Similarity	0.5827	NPC188010
Remote Similarity	0.5818	NPC289776
Remote Similarity	0.5818	NPC133470
Remote Similarity	0.5818	NPC191863
Remote Similarity	0.5817	NPC153007
Remote Similarity	0.5816	NPC237420
Remote Similarity	0.5809	NPC474149
Remote Similarity	0.5809	NPC9336
Remote Similarity	0.5806	NPC477155
Remote Similarity	0.5802	NPC161827
Remote Similarity	0.5797	NPC187036
Remote Similarity	0.5796	NPC470824
Remote Similarity	0.5796	NPC472242
Remote Similarity	0.5796	NPC116519
Remote Similarity	0.5786	NPC300596
Remote Similarity	0.5786	NPC237649
Remote Similarity	0.5783	NPC189116
Remote Similarity	0.5764	NPC160493
Remote Similarity	0.576	NPC92689
Remote Similarity	0.576	NPC258627
Remote Similarity	0.5759	NPC478039
Remote Similarity	0.5758	NPC164859
Remote Similarity	0.5753	NPC47667
Remote Similarity	0.5752	NPC166667
Remote Similarity	0.5742	NPC314113
Remote Similarity	0.5736	NPC33168
Remote Similarity	0.5736	NPC472788
Remote Similarity	0.5734	NPC112373
Remote Similarity	0.5734	NPC161956
Remote Similarity	0.5734	NPC258531
Remote Similarity	0.5726	NPC111233
Remote Similarity	0.5724	NPC35996
Remote Similarity	0.5723	NPC476231
Remote Similarity	0.5714	NPC245259
Remote Similarity	0.5714	NPC275467
Remote Similarity	0.5714	NPC235421
Remote Similarity	0.5714	NPC477937
Remote Similarity	0.5706	NPC355
Remote Similarity	0.5705	NPC226662
Remote Similarity	0.5704	NPC172170
Remote Similarity	0.5704	NPC229353
Remote Similarity	0.5704	NPC314992
Remote Similarity	0.5702	NPC477770
Remote Similarity	0.5694	NPC202521
Remote Similarity	0.5694	NPC103292
Remote Similarity	0.5691	NPC203076
Remote Similarity	0.5683	NPC272483
Remote Similarity	0.5683	NPC474544
Remote Similarity	0.5683	NPC1986
Remote Similarity	0.5682	NPC291610
Remote Similarity	0.568	NPC107135
Remote Similarity	0.568	NPC469462
Remote Similarity	0.568	NPC315403
Remote Similarity	0.5676	NPC151779

Drug Structure

NPD5770 OpenBabel08211708292D 28 29 0 0 0 0 0 0 0 0999 V2000 5.5558 2.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3322 -0.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3916 -2.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3257 -3.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8146 1.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3663 -0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4345 -1.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2611 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 1.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3005 -1.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5684 -1.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 0.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3005 -0.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5684 -0.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1416 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1075 0.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 0.6088 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 -0.6628 -1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5106 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4345 0.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 0.2261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5867 -1.2175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 1.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 -0.9914 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4562 2.2090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 19 2 0 0 0 0 13 20 2 0 0 0 0 14 23 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 27 1 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 3 0 0 0 22 26 1 0 0 0 0 26 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000513
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918540
ChEBI
CAS Number

Drug Properties

Molecular Weight	389.24
ALogP	-0.4475
MLogP	3.55
XLogP	7.83
HDA	3
HBD	1
Rotatable Bonds	14
TPSA	74.96
RO5 Violation	1