NPASS drugs

Drug Information

Drug ID:	NPD7689
Drug Name:	Eluxadoline
Molecular Formula:	C32H35N5O5
Canonical SMILES:	COc1ccc(cc1C(=O)O)CN([C@H](c1ncc([nH]1)c1ccccc1)C)C(=O)[C@H](Cc1c(C)cc(cc1C)C(=O)N)N
Standard InCHI:	InChI=1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)/t20-,26-/m0/s1
Standard InCHIKey:	QFNHIDANIVGXPE-FNZWTVRRSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7689

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	405
0.1-0.2	2370
0.2-0.3	9474
0.3-0.4	4698
0.4-0.5	10641
0.5-0.6	2192
0.6-0.7	1050
0.7-0.8	60
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	0.7692	NPC323244
Intermediate Similarity	0.757	NPC328924
Intermediate Similarity	0.7552	NPC242923
Intermediate Similarity	0.75	NPC478009
Intermediate Similarity	0.75	NPC478010
Intermediate Similarity	0.749	NPC473317
Intermediate Similarity	0.7481	NPC314882
Intermediate Similarity	0.747	NPC125597
Intermediate Similarity	0.7462	NPC63109
Intermediate Similarity	0.744	NPC319232
Intermediate Similarity	0.744	NPC24370
Intermediate Similarity	0.7434	NPC74619
Intermediate Similarity	0.7434	NPC478006
Intermediate Similarity	0.741	NPC187145
Intermediate Similarity	0.7403	NPC295452
Intermediate Similarity	0.7403	NPC171393
Intermediate Similarity	0.7398	NPC315467
Intermediate Similarity	0.7379	NPC174760
Intermediate Similarity	0.7374	NPC477633
Intermediate Similarity	0.7315	NPC28945
Intermediate Similarity	0.7309	NPC323969
Intermediate Similarity	0.7266	NPC323752
Intermediate Similarity	0.7262	NPC91868
Intermediate Similarity	0.7262	NPC63971
Intermediate Similarity	0.7258	NPC169402
Intermediate Similarity	0.7248	NPC285343
Intermediate Similarity	0.7244	NPC471762
Intermediate Similarity	0.7236	NPC478011
Intermediate Similarity	0.7236	NPC471603
Intermediate Similarity	0.7236	NPC478012
Intermediate Similarity	0.722	NPC101350
Intermediate Similarity	0.7216	NPC326363
Intermediate Similarity	0.7211	NPC60621
Intermediate Similarity	0.721	NPC314176
Intermediate Similarity	0.72	NPC308906
Intermediate Similarity	0.7181	NPC235685
Intermediate Similarity	0.7177	NPC116238
Intermediate Similarity	0.7176	NPC66777
Intermediate Similarity	0.7169	NPC314056
Intermediate Similarity	0.7149	NPC3207
Intermediate Similarity	0.7137	NPC157931
Intermediate Similarity	0.7132	NPC220852
Intermediate Similarity	0.7121	NPC260434
Intermediate Similarity	0.7113	NPC9482
Intermediate Similarity	0.7112	NPC77101
Intermediate Similarity	0.7109	NPC194740
Intermediate Similarity	0.7108	NPC478157
Intermediate Similarity	0.7104	NPC325976
Intermediate Similarity	0.7103	NPC150239
Intermediate Similarity	0.7091	NPC478013
Intermediate Similarity	0.7087	NPC122436
Intermediate Similarity	0.7086	NPC477634
Intermediate Similarity	0.708	NPC322064
Intermediate Similarity	0.7056	NPC87413
Intermediate Similarity	0.7052	NPC27041
Intermediate Similarity	0.7024	NPC247803
Intermediate Similarity	0.7024	NPC116701
Intermediate Similarity	0.7022	NPC191489
Intermediate Similarity	0.7019	NPC208522
Intermediate Similarity	0.7	NPC54744
Remote Similarity	0.6985	NPC15801
Remote Similarity	0.6978	NPC51854
Remote Similarity	0.6973	NPC208898
Remote Similarity	0.6962	NPC89987
Remote Similarity	0.6957	NPC303658
Remote Similarity	0.6951	NPC473376
Remote Similarity	0.6948	NPC470020
Remote Similarity	0.6947	NPC473187
Remote Similarity	0.6944	NPC152768
Remote Similarity	0.6944	NPC148183
Remote Similarity	0.694	NPC9729
Remote Similarity	0.6938	NPC257851
Remote Similarity	0.6932	NPC282247
Remote Similarity	0.6929	NPC280638
Remote Similarity	0.6923	NPC14288
Remote Similarity	0.692	NPC315634
Remote Similarity	0.692	NPC88923
Remote Similarity	0.692	NPC100734
Remote Similarity	0.6914	NPC220851
Remote Similarity	0.6911	NPC274640
Remote Similarity	0.6908	NPC478158
Remote Similarity	0.6895	NPC4687
Remote Similarity	0.6894	NPC11408
Remote Similarity	0.6892	NPC310211
Remote Similarity	0.6892	NPC6865
Remote Similarity	0.6892	NPC153980
Remote Similarity	0.6892	NPC308137
Remote Similarity	0.6891	NPC78609
Remote Similarity	0.6889	NPC181081
Remote Similarity	0.6885	NPC322135
Remote Similarity	0.6885	NPC69843
Remote Similarity	0.6882	NPC295228
Remote Similarity	0.6881	NPC315499
Remote Similarity	0.6877	NPC62995
Remote Similarity	0.6875	NPC198503
Remote Similarity	0.6875	NPC478080
Remote Similarity	0.6875	NPC280799
Remote Similarity	0.6873	NPC34580
Remote Similarity	0.6873	NPC124920
Remote Similarity	0.6873	NPC304307
Remote Similarity	0.6873	NPC118559
Remote Similarity	0.6873	NPC261251
Remote Similarity	0.687	NPC284888
Remote Similarity	0.6867	NPC39679
Remote Similarity	0.6863	NPC168209
Remote Similarity	0.6863	NPC193267
Remote Similarity	0.6863	NPC213530
Remote Similarity	0.6861	NPC284685
Remote Similarity	0.6861	NPC150447
Remote Similarity	0.6856	NPC6786
Remote Similarity	0.6853	NPC72956
Remote Similarity	0.6852	NPC477630
Remote Similarity	0.6852	NPC477635
Remote Similarity	0.685	NPC478083
Remote Similarity	0.685	NPC305984
Remote Similarity	0.685	NPC472589
Remote Similarity	0.6846	NPC100547
Remote Similarity	0.6844	NPC253675
Remote Similarity	0.6842	NPC217554
Remote Similarity	0.6838	NPC472588
Remote Similarity	0.6834	NPC214142
Remote Similarity	0.6834	NPC470018
Remote Similarity	0.6832	NPC49547
Remote Similarity	0.683	NPC470784
Remote Similarity	0.6828	NPC284141
Remote Similarity	0.6825	NPC471193
Remote Similarity	0.6825	NPC471194
Remote Similarity	0.6822	NPC130570
Remote Similarity	0.682	NPC95240
Remote Similarity	0.682	NPC223409
Remote Similarity	0.682	NPC116622
Remote Similarity	0.6813	NPC303374
Remote Similarity	0.6811	NPC471192
Remote Similarity	0.6803	NPC178858
Remote Similarity	0.6801	NPC153400
Remote Similarity	0.6797	NPC48317
Remote Similarity	0.6797	NPC74360
Remote Similarity	0.6794	NPC160666
Remote Similarity	0.6792	NPC184680
Remote Similarity	0.6791	NPC316224
Remote Similarity	0.6787	NPC300156
Remote Similarity	0.6786	NPC23294
Remote Similarity	0.6786	NPC54981
Remote Similarity	0.6784	NPC238945
Remote Similarity	0.6783	NPC144452
Remote Similarity	0.6783	NPC175150
Remote Similarity	0.6783	NPC243633
Remote Similarity	0.678	NPC182222
Remote Similarity	0.6779	NPC210296
Remote Similarity	0.6773	NPC174758
Remote Similarity	0.6773	NPC174672
Remote Similarity	0.6768	NPC132329
Remote Similarity	0.6768	NPC54803
Remote Similarity	0.6768	NPC207686
Remote Similarity	0.6768	NPC321592
Remote Similarity	0.6767	NPC166722
Remote Similarity	0.6767	NPC470785
Remote Similarity	0.6766	NPC81939
Remote Similarity	0.6765	NPC183537
Remote Similarity	0.6765	NPC67401
Remote Similarity	0.6763	NPC132385
Remote Similarity	0.6759	NPC118940
Remote Similarity	0.6759	NPC75634
Remote Similarity	0.6758	NPC184408
Remote Similarity	0.6758	NPC46561
Remote Similarity	0.6758	NPC264285
Remote Similarity	0.6758	NPC281049
Remote Similarity	0.6758	NPC473041
Remote Similarity	0.6757	NPC64216
Remote Similarity	0.6757	NPC229893
Remote Similarity	0.6757	NPC51388
Remote Similarity	0.6755	NPC477549
Remote Similarity	0.6754	NPC473540
Remote Similarity	0.6754	NPC478081
Remote Similarity	0.6746	NPC11464
Remote Similarity	0.6746	NPC167860
Remote Similarity	0.6746	NPC123976
Remote Similarity	0.6746	NPC303951
Remote Similarity	0.6745	NPC170114
Remote Similarity	0.6744	NPC17305
Remote Similarity	0.6743	NPC74575
Remote Similarity	0.6743	NPC476491
Remote Similarity	0.6742	NPC477590
Remote Similarity	0.6742	NPC477586
Remote Similarity	0.6742	NPC323198
Remote Similarity	0.6742	NPC22481
Remote Similarity	0.6742	NPC477585
Remote Similarity	0.6742	NPC477588
Remote Similarity	0.6741	NPC475666
Remote Similarity	0.6739	NPC216369
Remote Similarity	0.6732	NPC269270
Remote Similarity	0.6732	NPC266931
Remote Similarity	0.6731	NPC235885
Remote Similarity	0.6731	NPC476818
Remote Similarity	0.6731	NPC21638
Remote Similarity	0.6729	NPC184225
Remote Similarity	0.6729	NPC15406
Remote Similarity	0.6721	NPC315491
Remote Similarity	0.6721	NPC45459
Remote Similarity	0.6719	NPC12100

Drug Structure

NPD7689 OpenBabel08211712032D 48 51 0 0 1 0 0 0 0 0999 V2000 -4.3776 3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -4.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6527 0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0649 -0.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 1.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 -0.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2514 1.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -0.0933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5116 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 1.9067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 2.9067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 4.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 0.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7078 2.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 1.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 -2.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -4.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -4.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 3.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 3.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 4.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7078 4.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -0.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 -4.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 22 2 0 0 0 0 9 22 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 28 1 0 0 0 0 12 18 1 0 0 0 0 12 23 2 0 0 0 0 13 19 2 0 0 0 0 13 23 1 0 0 0 0 14 21 2 0 0 0 0 14 25 1 0 0 0 0 15 24 1 0 0 0 0 16 27 2 0 0 0 0 16 35 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 24 2 0 0 0 0 19 24 1 0 0 0 0 20 3 1 6 0 0 0 20 30 1 0 0 0 0 20 37 1 0 0 0 0 22 27 1 0 0 0 0 23 29 1 0 0 0 0 25 28 2 0 0 0 0 25 32 1 0 0 0 0 26 15 1 6 0 0 0 26 31 1 0 0 0 0 26 33 1 0 0 0 0 27 36 1 0 0 0 0 28 42 1 0 0 0 0 29 34 1 0 0 0 0 29 38 2 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 31 39 2 0 0 0 0 32 40 2 0 0 0 0 32 41 1 0 0 0 0 33 43 1 0 0 0 0 33 44 1 0 0 0 0 34 45 1 0 0 0 0 34 46 1 0 0 0 0 36 47 1 0 0 0 0 41 48 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003527
DrugBank	DB09272
ChEMBL	CHEMBL2159122
IUPHAR/BPS	7691
PharmaGKB
KEGG Drug	D10403
PubChem CID	11250029
ChEBI	85980
CAS Number	864821-90-9

Drug Properties

Molecular Weight	569.26
ALogP	-1.5297
MLogP	3.88
XLogP	5.915
HDA	9
HBD	4
Rotatable Bonds	19
TPSA	164.63
RO5 Violation	2