NPASS drugs

Drug Information

Drug ID:	NPD7693
Drug Name:	Adomeglivant
Molecular Formula:	C32H36F3NO4
Canonical SMILES:	OC(=O)CCNC(=O)c1ccc(cc1)[C@@H](Oc1cc(C)c(c(c1)C)c1ccc(cc1)C(C)(C)C)CCC(F)(F)F
Standard InCHI:	InChI=1S/C32H36F3NO4/c1-20-18-26(19-21(2)29(20)23-10-12-25(13-11-23)31(3,4)5)40-27(14-16-32(33,34)35)22-6-8-24(9-7-22)30(39)36-17-15-28(37)38/h6-13,18-19,27H,14-17H2,1-5H3,(H,36,39)(H,37,38)/t27-/m0/s1
Standard InCHIKey:	FASLTMSUPQDLIB-MHZLTWQESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7693

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	184
0.1-0.2	1014
0.2-0.3	2556
0.3-0.4	7217
0.4-0.5	5532
0.5-0.6	9190
0.6-0.7	5157
0.7-0.8	40
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	0.75	NPC99723
Intermediate Similarity	0.7396	NPC124626
Intermediate Similarity	0.7381	NPC266425
Intermediate Similarity	0.7333	NPC44606
Intermediate Similarity	0.7253	NPC79328
Intermediate Similarity	0.7207	NPC95526
Intermediate Similarity	0.7204	NPC195392
Intermediate Similarity	0.7179	NPC283207
Intermediate Similarity	0.7175	NPC290038
Intermediate Similarity	0.7174	NPC123153
Intermediate Similarity	0.7167	NPC261322
Intermediate Similarity	0.7151	NPC209377
Intermediate Similarity	0.7136	NPC281629
Intermediate Similarity	0.7135	NPC472299
Intermediate Similarity	0.7129	NPC38964
Intermediate Similarity	0.7128	NPC41689
Intermediate Similarity	0.7128	NPC329790
Intermediate Similarity	0.7112	NPC56887
Intermediate Similarity	0.7112	NPC223077
Intermediate Similarity	0.7112	NPC193853
Intermediate Similarity	0.7104	NPC29647
Intermediate Similarity	0.7088	NPC48671
Intermediate Similarity	0.7083	NPC121400
Intermediate Similarity	0.7079	NPC260152
Intermediate Similarity	0.7072	NPC472298
Intermediate Similarity	0.7062	NPC82056
Intermediate Similarity	0.7062	NPC235194
Intermediate Similarity	0.7056	NPC478163
Intermediate Similarity	0.7053	NPC227683
Intermediate Similarity	0.7035	NPC469816
Intermediate Similarity	0.7035	NPC469815
Intermediate Similarity	0.7033	NPC140133
Intermediate Similarity	0.7031	NPC241704
Intermediate Similarity	0.703	NPC469689
Intermediate Similarity	0.703	NPC471031
Intermediate Similarity	0.7027	NPC7393
Intermediate Similarity	0.7011	NPC471316
Intermediate Similarity	0.7005	NPC46990
Intermediate Similarity	0.7	NPC477258
Intermediate Similarity	0.7	NPC291742
Remote Similarity	0.6989	NPC476191
Remote Similarity	0.6989	NPC158900
Remote Similarity	0.6984	NPC308156
Remote Similarity	0.6983	NPC300603
Remote Similarity	0.6983	NPC91694
Remote Similarity	0.6973	NPC3898
Remote Similarity	0.6973	NPC478161
Remote Similarity	0.6973	NPC478159
Remote Similarity	0.6959	NPC32154
Remote Similarity	0.6957	NPC10429
Remote Similarity	0.6952	NPC153631
Remote Similarity	0.6952	NPC471396
Remote Similarity	0.6952	NPC239118
Remote Similarity	0.6946	NPC328267
Remote Similarity	0.6943	NPC222524
Remote Similarity	0.6932	NPC202260
Remote Similarity	0.6927	NPC17760
Remote Similarity	0.6923	NPC127827
Remote Similarity	0.6919	NPC477691
Remote Similarity	0.6919	NPC166979
Remote Similarity	0.6915	NPC125924
Remote Similarity	0.6911	NPC255787
Remote Similarity	0.6906	NPC470019
Remote Similarity	0.6906	NPC39361
Remote Similarity	0.6906	NPC286038
Remote Similarity	0.6905	NPC111088
Remote Similarity	0.6898	NPC67197
Remote Similarity	0.6898	NPC135006
Remote Similarity	0.6893	NPC268077
Remote Similarity	0.6885	NPC119669
Remote Similarity	0.6882	NPC428300
Remote Similarity	0.6875	NPC108434
Remote Similarity	0.6875	NPC475215
Remote Similarity	0.6872	NPC119068
Remote Similarity	0.6872	NPC220961
Remote Similarity	0.6872	NPC40496
Remote Similarity	0.6868	NPC66991
Remote Similarity	0.6865	NPC27615
Remote Similarity	0.6865	NPC477690
Remote Similarity	0.6862	NPC218818
Remote Similarity	0.6862	NPC4950
Remote Similarity	0.686	NPC249425
Remote Similarity	0.6848	NPC26601
Remote Similarity	0.6845	NPC469507
Remote Similarity	0.6845	NPC221864
Remote Similarity	0.6837	NPC257269
Remote Similarity	0.6837	NPC230276
Remote Similarity	0.6828	NPC179170
Remote Similarity	0.6827	NPC257266
Remote Similarity	0.6825	NPC233650
Remote Similarity	0.6825	NPC475393
Remote Similarity	0.6824	NPC218323
Remote Similarity	0.6823	NPC125465
Remote Similarity	0.6821	NPC164295
Remote Similarity	0.6818	NPC471670
Remote Similarity	0.6813	NPC60389
Remote Similarity	0.6813	NPC211565
Remote Similarity	0.6809	NPC271388
Remote Similarity	0.6809	NPC205255
Remote Similarity	0.6809	NPC230956
Remote Similarity	0.6809	NPC119649
Remote Similarity	0.6809	NPC143328
Remote Similarity	0.6809	NPC158542
Remote Similarity	0.6809	NPC235143
Remote Similarity	0.6806	NPC284842
Remote Similarity	0.6804	NPC52598
Remote Similarity	0.6804	NPC313304
Remote Similarity	0.68	NPC213122
Remote Similarity	0.68	NPC196708
Remote Similarity	0.6798	NPC163867
Remote Similarity	0.6798	NPC36607
Remote Similarity	0.6798	NPC470407
Remote Similarity	0.6798	NPC24228
Remote Similarity	0.6796	NPC471305
Remote Similarity	0.6794	NPC257728
Remote Similarity	0.6793	NPC474305
Remote Similarity	0.6793	NPC475722
Remote Similarity	0.6793	NPC212257
Remote Similarity	0.6789	NPC471651
Remote Similarity	0.6789	NPC134858
Remote Similarity	0.6789	NPC169743
Remote Similarity	0.6788	NPC67978
Remote Similarity	0.6788	NPC472660
Remote Similarity	0.6788	NPC303581
Remote Similarity	0.6784	NPC162694
Remote Similarity	0.6784	NPC477259
Remote Similarity	0.6784	NPC169387
Remote Similarity	0.6782	NPC183103
Remote Similarity	0.678	NPC186647
Remote Similarity	0.6779	NPC314946
Remote Similarity	0.6776	NPC60538
Remote Similarity	0.6776	NPC207824
Remote Similarity	0.6774	NPC123323
Remote Similarity	0.6772	NPC79402
Remote Similarity	0.6772	NPC477692
Remote Similarity	0.6772	NPC474373
Remote Similarity	0.6772	NPC60186
Remote Similarity	0.6772	NPC71205
Remote Similarity	0.6772	NPC80759
Remote Similarity	0.6769	NPC35680
Remote Similarity	0.6768	NPC116007
Remote Similarity	0.6766	NPC475754
Remote Similarity	0.6765	NPC137416
Remote Similarity	0.6763	NPC207971
Remote Similarity	0.6762	NPC153365
Remote Similarity	0.6761	NPC477874
Remote Similarity	0.6761	NPC173569
Remote Similarity	0.676	NPC473499
Remote Similarity	0.6759	NPC170101
Remote Similarity	0.6758	NPC253883
Remote Similarity	0.6758	NPC90844
Remote Similarity	0.6758	NPC95075
Remote Similarity	0.6758	NPC144863
Remote Similarity	0.6757	NPC118033
Remote Similarity	0.6757	NPC475460
Remote Similarity	0.6757	NPC144010
Remote Similarity	0.6755	NPC146211
Remote Similarity	0.6755	NPC7059
Remote Similarity	0.6754	NPC249070
Remote Similarity	0.6754	NPC35627
Remote Similarity	0.6754	NPC81247
Remote Similarity	0.6754	NPC476573
Remote Similarity	0.6748	NPC471489
Remote Similarity	0.6743	NPC473360
Remote Similarity	0.6743	NPC470406
Remote Similarity	0.6742	NPC265335
Remote Similarity	0.674	NPC158871
Remote Similarity	0.674	NPC472840
Remote Similarity	0.6739	NPC146388
Remote Similarity	0.6739	NPC24193
Remote Similarity	0.6739	NPC478189
Remote Similarity	0.6739	NPC474306
Remote Similarity	0.6739	NPC472841
Remote Similarity	0.6739	NPC475848
Remote Similarity	0.6738	NPC169990
Remote Similarity	0.6738	NPC210942
Remote Similarity	0.6738	NPC476443
Remote Similarity	0.6738	NPC170503
Remote Similarity	0.6738	NPC133817
Remote Similarity	0.6738	NPC126519
Remote Similarity	0.6738	NPC203784
Remote Similarity	0.6737	NPC293871
Remote Similarity	0.6737	NPC124433
Remote Similarity	0.6736	NPC164608
Remote Similarity	0.6724	NPC239134
Remote Similarity	0.6723	NPC249817
Remote Similarity	0.6723	NPC307401
Remote Similarity	0.6723	NPC318591
Remote Similarity	0.6723	NPC231163
Remote Similarity	0.6723	NPC238412
Remote Similarity	0.6721	NPC147250
Remote Similarity	0.672	NPC167098
Remote Similarity	0.672	NPC145830
Remote Similarity	0.672	NPC473773
Remote Similarity	0.672	NPC72958
Remote Similarity	0.672	NPC56635
Remote Similarity	0.672	NPC475579
Remote Similarity	0.672	NPC478148
Remote Similarity	0.672	NPC296044
Remote Similarity	0.672	NPC471394

Drug Structure

NPD7693 OpenBabel08211712032D 42 44 0 0 1 0 0 0 0 0999 V2000 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.1340 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 -2.5981 -0.5000 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 -2.5981 -1.5000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -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 -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 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 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 -0.8660 1.5000 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 0.0000 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 -3.4641 0.0000 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 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 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 -3.4641 1.0000 0.0000 C 0 0 1 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 0.0000 -0.0000 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 3.4641 -2.0000 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 -6.1962 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 2.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 O 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 -3.5000 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 -4.3301 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 22 2 0 0 0 0 7 9 2 0 0 0 0 7 22 1 0 0 0 0 8 24 2 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 23 2 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 25 2 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 16 32 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 26 2 0 0 0 0 19 21 2 0 0 0 0 19 26 1 0 0 0 0 20 29 2 0 0 0 0 21 29 1 0 0 0 0 22 27 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 40 1 0 0 0 0 27 14 1 6 0 0 0 27 40 1 0 0 0 0 28 37 2 0 0 0 0 28 38 1 0 0 0 0 30 36 1 0 0 0 0 30 39 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 36 41 1 0 0 0 0 38 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS	9479
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	555.26
ALogP	2.3296
MLogP	4.1
XLogP	11.465
HDA	4
HBD	2
Rotatable Bonds	22
TPSA	75.63
RO5 Violation	2