NPASS drugs

Drug Information

Drug ID:	NPD5960
Drug Name:	Bexagliflozin
Molecular Formula:	C24H29ClO7
Canonical SMILES:	OC[C@H]1O[C@@H](c2ccc(c(c2)Cc2ccc(cc2)OCCOC2CC2)Cl)[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI:	InChI=1S/C24H29ClO7/c25-19-8-3-15(24-23(29)22(28)21(27)20(13-26)32-24)12-16(19)11-14-1-4-17(5-2-14)30-9-10-31-18-6-7-18/h1-5,8,12,18,20-24,26-29H,6-7,9-11,13H2/t20-,21-,22+,23-,24+/m1/s1
Standard InCHIKey:	BTCRKOKVYTVOLU-SJSRKZJXSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5960

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	305
0.1-0.2	1163
0.2-0.3	2924
0.3-0.4	8356
0.4-0.5	5165
0.5-0.6	4923
0.6-0.7	6845
0.7-0.8	1208
0.8-0.85	1
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	0.8201	NPC103799
Intermediate Similarity	0.7986	NPC72529
Intermediate Similarity	0.7986	NPC274717
Intermediate Similarity	0.7972	NPC79957
Intermediate Similarity	0.7955	NPC301651
Intermediate Similarity	0.7955	NPC473556
Intermediate Similarity	0.7929	NPC5851
Intermediate Similarity	0.7929	NPC86030
Intermediate Similarity	0.7902	NPC117048
Intermediate Similarity	0.7902	NPC124085
Intermediate Similarity	0.7899	NPC278552
Intermediate Similarity	0.7899	NPC207179
Intermediate Similarity	0.7899	NPC167571
Intermediate Similarity	0.7857	NPC222572
Intermediate Similarity	0.7857	NPC87224
Intermediate Similarity	0.7857	NPC245826
Intermediate Similarity	0.7857	NPC474178
Intermediate Similarity	0.7857	NPC252307
Intermediate Similarity	0.7842	NPC276212
Intermediate Similarity	0.7832	NPC85435
Intermediate Similarity	0.7832	NPC263064
Intermediate Similarity	0.7832	NPC92805
Intermediate Similarity	0.7826	NPC114901
Intermediate Similarity	0.7826	NPC94276
Intermediate Similarity	0.7826	NPC109822
Intermediate Similarity	0.7826	NPC293701
Intermediate Similarity	0.7826	NPC48990
Intermediate Similarity	0.781	NPC71090
Intermediate Similarity	0.7808	NPC475836
Intermediate Similarity	0.7794	NPC469412
Intermediate Similarity	0.7794	NPC198734
Intermediate Similarity	0.7793	NPC18189
Intermediate Similarity	0.7793	NPC470802
Intermediate Similarity	0.7793	NPC3049
Intermediate Similarity	0.7793	NPC20829
Intermediate Similarity	0.7793	NPC262585
Intermediate Similarity	0.7786	NPC111247
Intermediate Similarity	0.7786	NPC118787
Intermediate Similarity	0.7786	NPC41706
Intermediate Similarity	0.7786	NPC319625
Intermediate Similarity	0.7786	NPC163332
Intermediate Similarity	0.7786	NPC147821
Intermediate Similarity	0.7786	NPC183181
Intermediate Similarity	0.7786	NPC292056
Intermediate Similarity	0.7778	NPC476411
Intermediate Similarity	0.777	NPC17809
Intermediate Similarity	0.777	NPC103420
Intermediate Similarity	0.777	NPC81641
Intermediate Similarity	0.777	NPC102540
Intermediate Similarity	0.777	NPC188022
Intermediate Similarity	0.777	NPC285040
Intermediate Similarity	0.7762	NPC230219
Intermediate Similarity	0.774	NPC474687
Intermediate Similarity	0.773	NPC38664
Intermediate Similarity	0.773	NPC53986
Intermediate Similarity	0.7724	NPC473413
Intermediate Similarity	0.7724	NPC164787
Intermediate Similarity	0.7724	NPC61946
Intermediate Similarity	0.7721	NPC469708
Intermediate Similarity	0.7721	NPC60589
Intermediate Similarity	0.7714	NPC58607
Intermediate Similarity	0.7714	NPC178284
Intermediate Similarity	0.7714	NPC191037
Intermediate Similarity	0.7708	NPC26394
Intermediate Similarity	0.7703	NPC277331
Intermediate Similarity	0.7703	NPC100482
Intermediate Similarity	0.7698	NPC86502
Intermediate Similarity	0.7698	NPC246648
Intermediate Similarity	0.7698	NPC106914
Intermediate Similarity	0.7698	NPC197351
Intermediate Similarity	0.7698	NPC134195
Intermediate Similarity	0.7692	NPC236014
Intermediate Similarity	0.7692	NPC207892
Intermediate Similarity	0.7692	NPC12875
Intermediate Similarity	0.7692	NPC228369
Intermediate Similarity	0.7692	NPC129784
Intermediate Similarity	0.7692	NPC129106
Intermediate Similarity	0.7692	NPC476166
Intermediate Similarity	0.7692	NPC162801
Intermediate Similarity	0.7692	NPC300875
Intermediate Similarity	0.7692	NPC268917
Intermediate Similarity	0.7692	NPC164574
Intermediate Similarity	0.7692	NPC196765
Intermediate Similarity	0.7692	NPC474272
Intermediate Similarity	0.7692	NPC118114
Intermediate Similarity	0.7692	NPC17343
Intermediate Similarity	0.7692	NPC206224
Intermediate Similarity	0.7692	NPC150011
Intermediate Similarity	0.7692	NPC280653
Intermediate Similarity	0.7681	NPC476142
Intermediate Similarity	0.7676	NPC218856
Intermediate Similarity	0.7676	NPC190629
Intermediate Similarity	0.7676	NPC202582
Intermediate Similarity	0.7676	NPC470258
Intermediate Similarity	0.7676	NPC93962
Intermediate Similarity	0.7676	NPC3439
Intermediate Similarity	0.7676	NPC210623
Intermediate Similarity	0.7676	NPC285339
Intermediate Similarity	0.7676	NPC226788
Intermediate Similarity	0.7676	NPC273295
Intermediate Similarity	0.7676	NPC222004
Intermediate Similarity	0.7671	NPC209985
Intermediate Similarity	0.7671	NPC269091
Intermediate Similarity	0.7671	NPC477939
Intermediate Similarity	0.7671	NPC302701
Intermediate Similarity	0.7671	NPC10737
Intermediate Similarity	0.7671	NPC16435
Intermediate Similarity	0.7671	NPC54743
Intermediate Similarity	0.7671	NPC177160
Intermediate Similarity	0.7671	NPC306441
Intermediate Similarity	0.7671	NPC29799
Intermediate Similarity	0.7671	NPC263367
Intermediate Similarity	0.7671	NPC156502
Intermediate Similarity	0.7664	NPC269242
Intermediate Similarity	0.766	NPC474119
Intermediate Similarity	0.7655	NPC184269
Intermediate Similarity	0.7655	NPC187194
Intermediate Similarity	0.7655	NPC170694
Intermediate Similarity	0.7655	NPC478085
Intermediate Similarity	0.7652	NPC153795
Intermediate Similarity	0.7652	NPC42911
Intermediate Similarity	0.7652	NPC290353
Intermediate Similarity	0.7643	NPC194519
Intermediate Similarity	0.7639	NPC61477
Intermediate Similarity	0.7639	NPC253105
Intermediate Similarity	0.7639	NPC470752
Intermediate Similarity	0.7639	NPC13005
Intermediate Similarity	0.7639	NPC15658
Intermediate Similarity	0.7639	NPC261619
Intermediate Similarity	0.7639	NPC78770
Intermediate Similarity	0.7639	NPC185604
Intermediate Similarity	0.7639	NPC219876
Intermediate Similarity	0.7639	NPC126029
Intermediate Similarity	0.7639	NPC201587
Intermediate Similarity	0.7626	NPC38761
Intermediate Similarity	0.7626	NPC76465
Intermediate Similarity	0.7622	NPC470225
Intermediate Similarity	0.7622	NPC27187
Intermediate Similarity	0.7609	NPC290451
Intermediate Similarity	0.7609	NPC190454
Intermediate Similarity	0.7609	NPC97432
Intermediate Similarity	0.7609	NPC127389
Intermediate Similarity	0.7606	NPC470084
Intermediate Similarity	0.7603	NPC47398
Intermediate Similarity	0.7603	NPC112939
Intermediate Similarity	0.7603	NPC474206
Intermediate Similarity	0.7603	NPC214729
Intermediate Similarity	0.7603	NPC470356
Intermediate Similarity	0.7603	NPC234333
Intermediate Similarity	0.7603	NPC121812
Intermediate Similarity	0.7603	NPC94750
Intermediate Similarity	0.7603	NPC151224
Intermediate Similarity	0.7603	NPC112246
Intermediate Similarity	0.7603	NPC260898
Intermediate Similarity	0.7589	NPC50315
Intermediate Similarity	0.7589	NPC230479
Intermediate Similarity	0.7589	NPC26879
Intermediate Similarity	0.7589	NPC283049
Intermediate Similarity	0.7589	NPC206882
Intermediate Similarity	0.7586	NPC11060
Intermediate Similarity	0.7574	NPC474214
Intermediate Similarity	0.7571	NPC287429
Intermediate Similarity	0.7569	NPC121376
Intermediate Similarity	0.7569	NPC271945
Intermediate Similarity	0.7569	NPC181497
Intermediate Similarity	0.7569	NPC268342
Intermediate Similarity	0.7569	NPC118683
Intermediate Similarity	0.7569	NPC309787
Intermediate Similarity	0.7569	NPC9912
Intermediate Similarity	0.7569	NPC68205
Intermediate Similarity	0.7569	NPC469613
Intermediate Similarity	0.7569	NPC164804
Intermediate Similarity	0.7569	NPC30043
Intermediate Similarity	0.7569	NPC211413
Intermediate Similarity	0.7569	NPC42760
Intermediate Similarity	0.7569	NPC268266
Intermediate Similarity	0.7569	NPC220825
Intermediate Similarity	0.7569	NPC244888
Intermediate Similarity	0.7569	NPC472597
Intermediate Similarity	0.7569	NPC469625
Intermediate Similarity	0.7569	NPC293203
Intermediate Similarity	0.7568	NPC260741
Intermediate Similarity	0.7568	NPC70682
Intermediate Similarity	0.7568	NPC32630
Intermediate Similarity	0.7554	NPC100099
Intermediate Similarity	0.7554	NPC36016
Intermediate Similarity	0.7554	NPC150026
Intermediate Similarity	0.7552	NPC270849
Intermediate Similarity	0.7552	NPC475875
Intermediate Similarity	0.7552	NPC134360
Intermediate Similarity	0.7552	NPC26653
Intermediate Similarity	0.7551	NPC471664
Intermediate Similarity	0.7551	NPC471665
Intermediate Similarity	0.7551	NPC474639
Intermediate Similarity	0.7551	NPC230734
Intermediate Similarity	0.7551	NPC227503
Intermediate Similarity	0.755	NPC471667
Intermediate Similarity	0.755	NPC217635
Intermediate Similarity	0.755	NPC79429
Intermediate Similarity	0.7535	NPC165045

Drug Structure

NPD5960 OpenBabel08211708292D 36 39 0 0 1 0 0 0 0 0999 V2000 -2.5981 -3.5000 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 1.7321 -2.0000 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2942 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 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 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 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 -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 -0.0000 -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 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 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 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 14 2 0 0 0 0 2 5 2 0 0 0 0 2 14 1 0 0 0 0 3 8 2 0 0 0 0 3 15 1 0 0 0 0 4 17 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 26 1 0 0 0 0 16 19 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 25 1 0 0 0 0 20 13 1 6 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 27 1 1 0 0 0 22 23 1 0 0 0 0 22 28 1 6 0 0 0 23 24 1 0 0 0 0 23 29 1 1 0 0 0 24 15 1 6 0 0 0 24 32 1 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 28 35 1 0 0 0 0 29 36 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	464.16
ALogP	-1.9466
MLogP	3.22
XLogP	3.259
HDA	6
HBD	4
Rotatable Bonds	14
TPSA	108.61
RO5 Violation	0