NPASS drugs

Drug Information

Drug ID:	NPD8244
Drug Name:	Batefenterol
Molecular Formula:	C40H42ClN5O7
Canonical SMILES:	COc1cc(N=C(CCN2CCC(CC2)OC(=Nc2ccccc2c2ccccc2)O)O)c(cc1CNC[C@@H](c1ccc(c2c1ccc(n2)O)O)O)Cl
Standard InCHI:	InChI=1S/C40H42ClN5O7/c1-52-36-22-33(31(41)21-26(36)23-42-24-35(48)29-11-13-34(47)39-30(29)12-14-37(49)45-39)43-38(50)17-20-46-18-15-27(16-19-46)53-40(51)44-32-10-6-5-9-28(32)25-7-3-2-4-8-25/h2-14,21-22,27,35,42,47-48H,15-20,23-24H2,1H3,(H,43,50)(H,44,51)(H,45,49)/t35-/m0/s1
Standard InCHIKey:	URWYQGVSPQJGGB-DHUJRADRSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8244

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	475
0.1-0.2	2485
0.2-0.3	9868
0.3-0.4	5626
0.4-0.5	9404
0.5-0.6	2284
0.6-0.7	690
0.7-0.8	58
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	0.7708	NPC473185
Intermediate Similarity	0.7667	NPC202503
Intermediate Similarity	0.7563	NPC473179
Intermediate Similarity	0.748	NPC473182
Intermediate Similarity	0.7469	NPC475253
Intermediate Similarity	0.746	NPC473183
Intermediate Similarity	0.7449	NPC200888
Intermediate Similarity	0.7398	NPC477531
Intermediate Similarity	0.7388	NPC252251
Intermediate Similarity	0.7386	NPC132642
Intermediate Similarity	0.7379	NPC473184
Intermediate Similarity	0.7375	NPC469594
Intermediate Similarity	0.7358	NPC209174
Intermediate Similarity	0.7319	NPC193777
Intermediate Similarity	0.73	NPC199667
Intermediate Similarity	0.728	NPC469592
Intermediate Similarity	0.728	NPC471080
Intermediate Similarity	0.7262	NPC132385
Intermediate Similarity	0.7257	NPC473181
Intermediate Similarity	0.7238	NPC473180
Intermediate Similarity	0.7234	NPC164374
Intermediate Similarity	0.7234	NPC137929
Intermediate Similarity	0.7216	NPC208522
Intermediate Similarity	0.7213	NPC477532
Intermediate Similarity	0.7185	NPC469589
Intermediate Similarity	0.7185	NPC209769
Intermediate Similarity	0.7184	NPC280272
Intermediate Similarity	0.7167	NPC48353
Intermediate Similarity	0.7167	NPC94157
Intermediate Similarity	0.7149	NPC477110
Intermediate Similarity	0.7143	NPC475910
Intermediate Similarity	0.7143	NPC470931
Intermediate Similarity	0.7131	NPC148409
Intermediate Similarity	0.712	NPC201508
Intermediate Similarity	0.7119	NPC314552
Intermediate Similarity	0.7095	NPC112206
Intermediate Similarity	0.7095	NPC202605
Intermediate Similarity	0.7092	NPC469554
Intermediate Similarity	0.7082	NPC243834
Intermediate Similarity	0.7082	NPC70956
Intermediate Similarity	0.7063	NPC255800
Intermediate Similarity	0.7063	NPC96584
Intermediate Similarity	0.7061	NPC193267
Intermediate Similarity	0.7061	NPC213530
Intermediate Similarity	0.7059	NPC304183
Intermediate Similarity	0.7033	NPC477533
Intermediate Similarity	0.7021	NPC128823
Intermediate Similarity	0.702	NPC173080
Intermediate Similarity	0.7017	NPC264166
Intermediate Similarity	0.7017	NPC274291
Intermediate Similarity	0.7017	NPC118832
Intermediate Similarity	0.7017	NPC329708
Intermediate Similarity	0.7017	NPC47059
Intermediate Similarity	0.7017	NPC165349
Intermediate Similarity	0.7015	NPC227824
Intermediate Similarity	0.7004	NPC66815
Intermediate Similarity	0.7	NPC477111
Intermediate Similarity	0.7	NPC470126
Remote Similarity	0.6992	NPC41501
Remote Similarity	0.6987	NPC476106
Remote Similarity	0.6983	NPC114335
Remote Similarity	0.6983	NPC280964
Remote Similarity	0.6983	NPC141915
Remote Similarity	0.6976	NPC118121
Remote Similarity	0.6975	NPC469440
Remote Similarity	0.6972	NPC253580
Remote Similarity	0.6972	NPC476997
Remote Similarity	0.6971	NPC201697
Remote Similarity	0.6957	NPC101543
Remote Similarity	0.6955	NPC53069
Remote Similarity	0.6955	NPC202768
Remote Similarity	0.6955	NPC296482
Remote Similarity	0.6946	NPC470930
Remote Similarity	0.6946	NPC16452
Remote Similarity	0.6946	NPC36229
Remote Similarity	0.6946	NPC476581
Remote Similarity	0.6944	NPC476996
Remote Similarity	0.6944	NPC476998
Remote Similarity	0.6943	NPC42591
Remote Similarity	0.6939	NPC8022
Remote Similarity	0.6939	NPC470799
Remote Similarity	0.6936	NPC153042
Remote Similarity	0.6933	NPC475112
Remote Similarity	0.6933	NPC475085
Remote Similarity	0.6933	NPC291535
Remote Similarity	0.6932	NPC478080
Remote Similarity	0.6926	NPC162530
Remote Similarity	0.6917	NPC477113
Remote Similarity	0.6917	NPC472111
Remote Similarity	0.6908	NPC162748
Remote Similarity	0.6905	NPC476994
Remote Similarity	0.6904	NPC223427
Remote Similarity	0.6902	NPC277351
Remote Similarity	0.69	NPC62069
Remote Similarity	0.6892	NPC214980
Remote Similarity	0.6888	NPC474595
Remote Similarity	0.6883	NPC100079
Remote Similarity	0.6883	NPC23614
Remote Similarity	0.6875	NPC295228
Remote Similarity	0.6873	NPC478081
Remote Similarity	0.6872	NPC290689
Remote Similarity	0.687	NPC183407
Remote Similarity	0.6863	NPC473105
Remote Similarity	0.686	NPC477861
Remote Similarity	0.6858	NPC475666
Remote Similarity	0.6857	NPC474594
Remote Similarity	0.6857	NPC478074
Remote Similarity	0.6853	NPC179287
Remote Similarity	0.6851	NPC131017
Remote Similarity	0.6849	NPC329747
Remote Similarity	0.6849	NPC11017
Remote Similarity	0.6848	NPC476995
Remote Similarity	0.6842	NPC478032
Remote Similarity	0.6834	NPC477066
Remote Similarity	0.6833	NPC162484
Remote Similarity	0.6829	NPC235076
Remote Similarity	0.6824	NPC49547
Remote Similarity	0.682	NPC31930
Remote Similarity	0.682	NPC267423
Remote Similarity	0.682	NPC81939
Remote Similarity	0.6816	NPC96405
Remote Similarity	0.6816	NPC26679
Remote Similarity	0.6816	NPC171409
Remote Similarity	0.6816	NPC203168
Remote Similarity	0.6815	NPC204446
Remote Similarity	0.6806	NPC270515
Remote Similarity	0.6805	NPC285558
Remote Similarity	0.6795	NPC469390
Remote Similarity	0.6791	NPC284685
Remote Similarity	0.679	NPC18348
Remote Similarity	0.6787	NPC46451
Remote Similarity	0.6786	NPC21638
Remote Similarity	0.6784	NPC474701
Remote Similarity	0.6784	NPC476999
Remote Similarity	0.6781	NPC242928
Remote Similarity	0.6778	NPC249040
Remote Similarity	0.6776	NPC208284
Remote Similarity	0.6773	NPC122463
Remote Similarity	0.6772	NPC274640
Remote Similarity	0.6769	NPC475844
Remote Similarity	0.6767	NPC314573
Remote Similarity	0.6766	NPC89549
Remote Similarity	0.6765	NPC72211
Remote Similarity	0.6763	NPC475774
Remote Similarity	0.6758	NPC473186
Remote Similarity	0.6757	NPC470784
Remote Similarity	0.6755	NPC56271
Remote Similarity	0.6755	NPC473188
Remote Similarity	0.6749	NPC313189
Remote Similarity	0.6746	NPC51388
Remote Similarity	0.6744	NPC473187
Remote Similarity	0.6743	NPC478082
Remote Similarity	0.6743	NPC477067
Remote Similarity	0.6736	NPC476578
Remote Similarity	0.6736	NPC4071
Remote Similarity	0.6736	NPC476582
Remote Similarity	0.6735	NPC167860
Remote Similarity	0.6735	NPC123976
Remote Similarity	0.6735	NPC11464
Remote Similarity	0.6735	NPC219664
Remote Similarity	0.6734	NPC148183
Remote Similarity	0.6734	NPC152768
Remote Similarity	0.6732	NPC323198
Remote Similarity	0.6722	NPC135887
Remote Similarity	0.6722	NPC199277
Remote Similarity	0.6721	NPC271215
Remote Similarity	0.6721	NPC149471
Remote Similarity	0.6719	NPC474688
Remote Similarity	0.6708	NPC329793
Remote Similarity	0.6707	NPC473513
Remote Similarity	0.6706	NPC314954
Remote Similarity	0.6705	NPC471891
Remote Similarity	0.6705	NPC472068
Remote Similarity	0.6705	NPC17437
Remote Similarity	0.6705	NPC39370
Remote Similarity	0.6701	NPC9482
Remote Similarity	0.6694	NPC185782
Remote Similarity	0.6693	NPC470018
Remote Similarity	0.6693	NPC225279
Remote Similarity	0.6693	NPC474192
Remote Similarity	0.6693	NPC475720
Remote Similarity	0.6692	NPC284141
Remote Similarity	0.6691	NPC195788
Remote Similarity	0.6691	NPC237901
Remote Similarity	0.6681	NPC70259
Remote Similarity	0.668	NPC251160
Remote Similarity	0.668	NPC470586
Remote Similarity	0.6679	NPC471303
Remote Similarity	0.6679	NPC473540
Remote Similarity	0.6667	NPC110151
Remote Similarity	0.6667	NPC189079
Remote Similarity	0.6667	NPC100734
Remote Similarity	0.6667	NPC170114
Remote Similarity	0.6667	NPC74575
Remote Similarity	0.6667	NPC5145
Remote Similarity	0.6667	NPC212163
Remote Similarity	0.6667	NPC469734
Remote Similarity	0.6667	NPC88923
Remote Similarity	0.6667	NPC315634
Remote Similarity	0.6667	NPC78284

Drug Structure

NPD8244 OpenBabel08211713002D 59 64 0 0 1 0 0 0 0 0999 V2000 3.4641 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 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 2.5000 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 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 1.0000 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 8.6603 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.1244 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 5.5000 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 1.7321 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 5.5000 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 7.7942 5.5000 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 9.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 0.0000 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 8.6603 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 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 8.6603 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 52 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 25 2 0 0 0 0 8 25 1 0 0 0 0 9 28 2 0 0 0 0 10 32 2 0 0 0 0 11 13 2 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 30 1 0 0 0 0 13 34 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 16 27 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 18 46 1 0 0 0 0 19 46 1 0 0 0 0 20 46 1 0 0 0 0 21 26 1 0 0 0 0 21 31 2 0 0 0 0 22 33 2 0 0 0 0 22 36 1 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 24 42 1 0 0 0 0 25 28 1 0 0 0 0 26 36 2 0 0 0 0 27 53 1 0 0 0 0 28 32 1 0 0 0 0 29 30 2 0 0 0 0 29 35 1 0 0 0 0 30 39 1 0 0 0 0 31 33 1 0 0 0 0 31 41 1 0 0 0 0 32 44 1 0 0 0 0 33 43 1 0 0 0 0 34 39 2 0 0 0 0 34 47 1 0 0 0 0 35 24 1 1 0 0 0 35 48 1 0 0 0 0 36 52 1 0 0 0 0 37 45 2 0 0 0 0 37 49 1 0 0 0 0 38 43 2 3 0 0 0 38 50 1 0 0 0 0 39 45 1 0 0 0 0 40 44 2 3 0 0 0 40 51 1 0 0 0 0 40 53 1 0 0 0 0 42 54 1 0 0 0 0 47 55 1 0 0 0 0 48 56 1 0 0 0 0 49 57 1 0 0 0 0 50 58 1 0 0 0 0 51 59 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	739.28
ALogP	-1.292
MLogP	4.43
XLogP	7.828
HDA	9
HBD	6
Rotatable Bonds	21
TPSA	172.49
RO5 Violation	3