NPASS drugs

Drug Information

Drug ID:	NPD8015
Drug Name:	Elobixibat
Molecular Formula:	C36H45N3O7S2
Canonical SMILES:	CCCCC1(CCCC)CN(c2ccccc2)c2c(S(=O)(=O)C1)cc(c(c2)SC)OCC(=N[C@@H](C(=NCC(=O)O)O)c1ccccc1)O
Standard InCHI:	InChI=1S/C36H45N3O7S2/c1-4-6-18-36(19-7-5-2)24-39(27-16-12-9-13-17-27)28-20-30(47-3)29(21-31(28)48(44,45)25-36)46-23-32(40)38-34(26-14-10-8-11-15-26)35(43)37-22-33(41)42/h8-17,20-21,34H,4-7,18-19,22-25H2,1-3H3,(H,37,43)(H,38,40)(H,41,42)/t34-/m1/s1
Standard InCHIKey:	XFLQIRAKKLNXRQ-UUWRZZSWSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8015

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	239
0.1-0.2	1578
0.2-0.3	9668
0.3-0.4	4429
0.4-0.5	12686
0.5-0.6	2251
0.6-0.7	39
0.7-0.8	0
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
Remote Similarity	0.6573	NPC469831
Remote Similarity	0.6422	NPC56635
Remote Similarity	0.6389	NPC469829
Remote Similarity	0.6372	NPC311357
Remote Similarity	0.6368	NPC478049
Remote Similarity	0.6368	NPC314948
Remote Similarity	0.6344	NPC473460
Remote Similarity	0.6301	NPC469830
Remote Similarity	0.63	NPC247298
Remote Similarity	0.625	NPC222592
Remote Similarity	0.625	NPC168486
Remote Similarity	0.6239	NPC471741
Remote Similarity	0.6238	NPC245974
Remote Similarity	0.6233	NPC203972
Remote Similarity	0.6207	NPC471561
Remote Similarity	0.6184	NPC315257
Remote Similarity	0.6178	NPC108847
Remote Similarity	0.6104	NPC473422
Remote Similarity	0.61	NPC189724
Remote Similarity	0.61	NPC83289
Remote Similarity	0.61	NPC212850
Remote Similarity	0.6087	NPC474077
Remote Similarity	0.6085	NPC70172
Remote Similarity	0.6081	NPC4910
Remote Similarity	0.6075	NPC471568
Remote Similarity	0.6075	NPC473693
Remote Similarity	0.6071	NPC477526
Remote Similarity	0.6071	NPC473378
Remote Similarity	0.6071	NPC473407
Remote Similarity	0.6058	NPC203424
Remote Similarity	0.6058	NPC206372
Remote Similarity	0.6056	NPC314861
Remote Similarity	0.6053	NPC477527
Remote Similarity	0.6037	NPC473432
Remote Similarity	0.6037	NPC177023
Remote Similarity	0.6028	NPC186617
Remote Similarity	0.6019	NPC130921
Remote Similarity	0.6009	NPC329731
Remote Similarity	0.6	NPC132771
Remote Similarity	0.5992	NPC127996
Remote Similarity	0.5991	NPC289776
Remote Similarity	0.5991	NPC315542
Remote Similarity	0.5991	NPC133470
Remote Similarity	0.5991	NPC191863
Remote Similarity	0.5982	NPC188104
Remote Similarity	0.5966	NPC14339
Remote Similarity	0.5956	NPC174122
Remote Similarity	0.5956	NPC64140
Remote Similarity	0.5949	NPC471532
Remote Similarity	0.5938	NPC232872
Remote Similarity	0.5935	NPC94292
Remote Similarity	0.5935	NPC254700
Remote Similarity	0.5921	NPC59827
Remote Similarity	0.5921	NPC184933
Remote Similarity	0.5917	NPC471531
Remote Similarity	0.5917	NPC164608
Remote Similarity	0.5915	NPC230942
Remote Similarity	0.5915	NPC57105
Remote Similarity	0.5915	NPC315498
Remote Similarity	0.5911	NPC477186
Remote Similarity	0.5911	NPC234069
Remote Similarity	0.5909	NPC470392
Remote Similarity	0.5905	NPC472329
Remote Similarity	0.5905	NPC472330
Remote Similarity	0.5904	NPC475720
Remote Similarity	0.5904	NPC474192
Remote Similarity	0.5882	NPC32064
Remote Similarity	0.5877	NPC10730
Remote Similarity	0.5877	NPC10875
Remote Similarity	0.5869	NPC231862
Remote Similarity	0.5868	NPC96321
Remote Similarity	0.5867	NPC21425
Remote Similarity	0.5859	NPC28510
Remote Similarity	0.5859	NPC475411
Remote Similarity	0.5858	NPC251036
Remote Similarity	0.5856	NPC288305
Remote Similarity	0.5853	NPC196091
Remote Similarity	0.5852	NPC198401
Remote Similarity	0.5848	NPC138083
Remote Similarity	0.5844	NPC288110
Remote Similarity	0.5837	NPC148124
Remote Similarity	0.5826	NPC85482
Remote Similarity	0.5822	NPC276120
Remote Similarity	0.5815	NPC474059
Remote Similarity	0.5814	NPC292143
Remote Similarity	0.5814	NPC139506
Remote Similarity	0.5812	NPC52801
Remote Similarity	0.5806	NPC248903
Remote Similarity	0.5804	NPC471049
Remote Similarity	0.5804	NPC471048
Remote Similarity	0.5804	NPC471050
Remote Similarity	0.5802	NPC207675
Remote Similarity	0.5802	NPC212699
Remote Similarity	0.5797	NPC313414
Remote Similarity	0.5796	NPC99724
Remote Similarity	0.5794	NPC93653
Remote Similarity	0.5784	NPC314113
Remote Similarity	0.578	NPC268503
Remote Similarity	0.578	NPC240841
Remote Similarity	0.578	NPC256012
Remote Similarity	0.578	NPC288430
Remote Similarity	0.578	NPC317272
Remote Similarity	0.578	NPC250846
Remote Similarity	0.578	NPC42549
Remote Similarity	0.5778	NPC313886
Remote Similarity	0.5774	NPC290689
Remote Similarity	0.5772	NPC478141
Remote Similarity	0.5771	NPC217294
Remote Similarity	0.5769	NPC214368
Remote Similarity	0.5769	NPC471489
Remote Similarity	0.5768	NPC316181
Remote Similarity	0.5768	NPC151781
Remote Similarity	0.5768	NPC74562
Remote Similarity	0.5767	NPC199737
Remote Similarity	0.5766	NPC26928
Remote Similarity	0.5765	NPC475816
Remote Similarity	0.5763	NPC264166
Remote Similarity	0.5763	NPC329708
Remote Similarity	0.5763	NPC118832
Remote Similarity	0.5763	NPC274291
Remote Similarity	0.5763	NPC47059
Remote Similarity	0.5763	NPC165349
Remote Similarity	0.5763	NPC329982
Remote Similarity	0.5759	NPC471526
Remote Similarity	0.5755	NPC128115
Remote Similarity	0.5752	NPC33902
Remote Similarity	0.5752	NPC276674
Remote Similarity	0.575	NPC274732
Remote Similarity	0.575	NPC471953
Remote Similarity	0.5748	NPC476995
Remote Similarity	0.5747	NPC316110
Remote Similarity	0.5747	NPC313587
Remote Similarity	0.5747	NPC315893
Remote Similarity	0.5746	NPC473305
Remote Similarity	0.5746	NPC163961
Remote Similarity	0.5741	NPC478080
Remote Similarity	0.5738	NPC472111
Remote Similarity	0.5737	NPC476999
Remote Similarity	0.5734	NPC315388
Remote Similarity	0.5733	NPC477392
Remote Similarity	0.5733	NPC315934
Remote Similarity	0.5733	NPC320394
Remote Similarity	0.5733	NPC294951
Remote Similarity	0.5732	NPC14877
Remote Similarity	0.5732	NPC145178
Remote Similarity	0.5732	NPC469589
Remote Similarity	0.5732	NPC475350
Remote Similarity	0.5732	NPC475133
Remote Similarity	0.5731	NPC24802
Remote Similarity	0.5727	NPC74382
Remote Similarity	0.5727	NPC206251
Remote Similarity	0.5726	NPC119722
Remote Similarity	0.5726	NPC472098
Remote Similarity	0.5726	NPC127178
Remote Similarity	0.5721	NPC306366
Remote Similarity	0.5721	NPC283152
Remote Similarity	0.5721	NPC189908
Remote Similarity	0.572	NPC234772
Remote Similarity	0.572	NPC473540
Remote Similarity	0.5714	NPC307682
Remote Similarity	0.5714	NPC108826
Remote Similarity	0.5714	NPC204179
Remote Similarity	0.5714	NPC314725
Remote Similarity	0.5714	NPC313375
Remote Similarity	0.5708	NPC471304
Remote Similarity	0.5708	NPC477391
Remote Similarity	0.5702	NPC320088
Remote Similarity	0.5702	NPC470586
Remote Similarity	0.5701	NPC312872
Remote Similarity	0.5701	NPC26850
Remote Similarity	0.5697	NPC313327
Remote Similarity	0.5696	NPC318805
Remote Similarity	0.5696	NPC41122
Remote Similarity	0.5694	NPC177404
Remote Similarity	0.5694	NPC257143
Remote Similarity	0.5694	NPC254798
Remote Similarity	0.5692	NPC96584
Remote Similarity	0.5692	NPC255800
Remote Similarity	0.5692	NPC471314
Remote Similarity	0.5692	NPC471315
Remote Similarity	0.569	NPC149962
Remote Similarity	0.5689	NPC98197
Remote Similarity	0.5688	NPC127362
Remote Similarity	0.5683	NPC478013
Remote Similarity	0.568	NPC473458
Remote Similarity	0.5677	NPC174629
Remote Similarity	0.5677	NPC29531
Remote Similarity	0.5676	NPC168153
Remote Similarity	0.5675	NPC201508
Remote Similarity	0.5674	NPC247639
Remote Similarity	0.5674	NPC25084
Remote Similarity	0.5673	NPC97004
Remote Similarity	0.5673	NPC161155
Remote Similarity	0.5673	NPC473041
Remote Similarity	0.5673	NPC136951
Remote Similarity	0.5672	NPC474145
Remote Similarity	0.5672	NPC475841
Remote Similarity	0.5672	NPC244866
Remote Similarity	0.5671	NPC79293
Remote Similarity	0.5671	NPC279401

Drug Structure

NPD8015 OpenBabel08211712032D 51 54 0 0 1 0 0 0 0 0999 V2000 -3.5301 -3.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3845 2.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 -3.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1182 1.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 -2.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8967 0.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5761 -0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 -5.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7100 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5761 0.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 -4.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4006 -4.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8440 -0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7100 1.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 -3.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1159 -1.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 -0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8440 3.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 0.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8440 0.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 -3.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 1.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7100 4.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9780 1.3765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9780 2.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 -1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8440 2.8765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 0.8765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.2470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 2.3765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5761 3.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7100 5.3765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 2.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 0.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 0.9556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 -0.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 -2.1235 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 2.8765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5761 5.8765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 3.8765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 47 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 26 2 0 0 0 0 15 26 1 0 0 0 0 16 27 2 0 0 0 0 17 27 1 0 0 0 0 18 36 1 0 0 0 0 19 36 1 0 0 0 0 20 28 1 0 0 0 0 20 30 2 0 0 0 0 21 29 2 0 0 0 0 21 31 1 0 0 0 0 22 33 1 0 0 0 0 22 37 1 0 0 0 0 23 32 1 0 0 0 0 23 46 1 0 0 0 0 24 36 1 0 0 0 0 24 39 1 0 0 0 0 25 36 1 0 0 0 0 25 48 1 0 0 0 0 26 34 1 0 0 0 0 27 39 1 0 0 0 0 28 31 2 0 0 0 0 28 39 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 32 38 2 3 0 0 0 32 40 1 0 0 0 0 33 41 2 0 0 0 0 33 42 1 0 0 0 0 34 35 1 1 0 0 0 34 38 1 0 0 0 0 35 37 2 3 0 0 0 35 43 1 0 0 0 0 40 49 1 0 0 0 0 42 50 1 0 0 0 0 43 51 1 0 0 0 0 44 48 2 0 0 0 0 45 48 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002541
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	695.27
ALogP	-2.1081
MLogP	4.1
XLogP	9.185
HDA	9
HBD	3
Rotatable Bonds	22
TPSA	182.77
RO5 Violation	2