NPASS drugs

Drug Information

Drug ID:	NPD4535
Drug Name:	Sotagliflozin
Molecular Formula:	C21H25ClO5S
Canonical SMILES:	CCOc1ccc(cc1)Cc1cc(ccc1Cl)[C@@H]1O[C@H](SC)[C@H]([C@@H]([C@H]1O)O)O
Standard InCHI:	InChI=1S/C21H25ClO5S/c1-3-26-15-7-4-12(5-8-15)10-14-11-13(6-9-16(14)22)20-18(24)17(23)19(25)21(27-20)28-2/h4-9,11,17-21,23-25H,3,10H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1
Standard InCHIKey:	QKDRXGFQVGOQKS-CRSSMBPESA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4535

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	248
0.1-0.2	1219
0.2-0.3	3162
0.3-0.4	9795
0.4-0.5	3781
0.5-0.6	6904
0.6-0.7	5317
0.7-0.8	464
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	0.7793	NPC103799
Intermediate Similarity	0.7586	NPC274717
Intermediate Similarity	0.7537	NPC474272
Intermediate Similarity	0.7534	NPC86030
Intermediate Similarity	0.7534	NPC5851
Intermediate Similarity	0.7517	NPC117048
Intermediate Similarity	0.7517	NPC124085
Intermediate Similarity	0.7467	NPC79957
Intermediate Similarity	0.7466	NPC474178
Intermediate Similarity	0.7466	NPC222572
Intermediate Similarity	0.7466	NPC245826
Intermediate Similarity	0.7466	NPC252307
Intermediate Similarity	0.7466	NPC72529
Intermediate Similarity	0.7466	NPC87224
Intermediate Similarity	0.745	NPC92805
Intermediate Similarity	0.745	NPC263064
Intermediate Similarity	0.745	NPC85435
Intermediate Similarity	0.7448	NPC276212
Intermediate Similarity	0.7434	NPC475836
Intermediate Similarity	0.7431	NPC48990
Intermediate Similarity	0.7431	NPC293701
Intermediate Similarity	0.7431	NPC94276
Intermediate Similarity	0.7431	NPC109822
Intermediate Similarity	0.7431	NPC114901
Intermediate Similarity	0.7429	NPC474214
Intermediate Similarity	0.7417	NPC18189
Intermediate Similarity	0.7417	NPC470802
Intermediate Similarity	0.7417	NPC3049
Intermediate Similarity	0.7417	NPC262585
Intermediate Similarity	0.7417	NPC20829
Intermediate Similarity	0.7413	NPC71090
Intermediate Similarity	0.741	NPC473556
Intermediate Similarity	0.741	NPC301651
Intermediate Similarity	0.7397	NPC319625
Intermediate Similarity	0.7397	NPC111247
Intermediate Similarity	0.7397	NPC183181
Intermediate Similarity	0.7397	NPC41706
Intermediate Similarity	0.7397	NPC292056
Intermediate Similarity	0.7397	NPC118787
Intermediate Similarity	0.7397	NPC163332
Intermediate Similarity	0.7397	NPC147821
Intermediate Similarity	0.7397	NPC473993
Intermediate Similarity	0.7383	NPC230219
Intermediate Similarity	0.7379	NPC81641
Intermediate Similarity	0.7379	NPC103420
Intermediate Similarity	0.7379	NPC102540
Intermediate Similarity	0.7379	NPC167571
Intermediate Similarity	0.7379	NPC278552
Intermediate Similarity	0.7379	NPC17809
Intermediate Similarity	0.7379	NPC285040
Intermediate Similarity	0.7379	NPC188022
Intermediate Similarity	0.7379	NPC207179
Intermediate Similarity	0.7376	NPC474320
Intermediate Similarity	0.7376	NPC163036
Intermediate Similarity	0.7368	NPC474687
Intermediate Similarity	0.7361	NPC474130
Intermediate Similarity	0.7353	NPC46844
Intermediate Similarity	0.7351	NPC473413
Intermediate Similarity	0.7351	NPC61946
Intermediate Similarity	0.7347	NPC38664
Intermediate Similarity	0.7347	NPC53986
Intermediate Similarity	0.7343	NPC262156
Intermediate Similarity	0.7343	NPC473853
Intermediate Similarity	0.7343	NPC184651
Intermediate Similarity	0.7343	NPC127389
Intermediate Similarity	0.7343	NPC312675
Intermediate Similarity	0.7343	NPC113865
Intermediate Similarity	0.7343	NPC343720
Intermediate Similarity	0.7343	NPC470212
Intermediate Similarity	0.7343	NPC54872
Intermediate Similarity	0.7343	NPC290451
Intermediate Similarity	0.7343	NPC324571
Intermediate Similarity	0.7333	NPC26394
Intermediate Similarity	0.7329	NPC58607
Intermediate Similarity	0.7329	NPC178284
Intermediate Similarity	0.7329	NPC191037
Intermediate Similarity	0.7329	NPC150670
Intermediate Similarity	0.7315	NPC118114
Intermediate Similarity	0.7315	NPC164574
Intermediate Similarity	0.7315	NPC228369
Intermediate Similarity	0.7315	NPC129106
Intermediate Similarity	0.7315	NPC280653
Intermediate Similarity	0.7315	NPC300875
Intermediate Similarity	0.7315	NPC12875
Intermediate Similarity	0.7315	NPC268917
Intermediate Similarity	0.7315	NPC206224
Intermediate Similarity	0.7315	NPC236014
Intermediate Similarity	0.7315	NPC207892
Intermediate Similarity	0.7315	NPC129784
Intermediate Similarity	0.7315	NPC17343
Intermediate Similarity	0.7315	NPC162801
Intermediate Similarity	0.7315	NPC150011
Intermediate Similarity	0.7315	NPC196765
Intermediate Similarity	0.7315	NPC476166
Intermediate Similarity	0.731	NPC246648
Intermediate Similarity	0.731	NPC197351
Intermediate Similarity	0.731	NPC86502
Intermediate Similarity	0.731	NPC106914
Intermediate Similarity	0.731	NPC134195
Intermediate Similarity	0.7303	NPC156502
Intermediate Similarity	0.7303	NPC477939
Intermediate Similarity	0.7303	NPC29799
Intermediate Similarity	0.7303	NPC209985
Intermediate Similarity	0.7303	NPC16435
Intermediate Similarity	0.7303	NPC10737
Intermediate Similarity	0.7303	NPC306441
Intermediate Similarity	0.7303	NPC263367
Intermediate Similarity	0.7303	NPC54743
Intermediate Similarity	0.7303	NPC177160
Intermediate Similarity	0.7297	NPC210623
Intermediate Similarity	0.7297	NPC226788
Intermediate Similarity	0.7297	NPC285339
Intermediate Similarity	0.7297	NPC218856
Intermediate Similarity	0.7297	NPC3439
Intermediate Similarity	0.7297	NPC222004
Intermediate Similarity	0.7297	NPC273295
Intermediate Similarity	0.7297	NPC470258
Intermediate Similarity	0.7297	NPC190629
Intermediate Similarity	0.7297	NPC93962
Intermediate Similarity	0.7297	NPC202582
Intermediate Similarity	0.7292	NPC476142
Intermediate Similarity	0.7292	NPC204535
Intermediate Similarity	0.7292	NPC46586
Intermediate Similarity	0.7285	NPC476411
Intermediate Similarity	0.7285	NPC187194
Intermediate Similarity	0.7285	NPC184269
Intermediate Similarity	0.7285	NPC170694
Intermediate Similarity	0.7285	NPC478085
Intermediate Similarity	0.7279	NPC474119
Intermediate Similarity	0.7273	NPC198734
Intermediate Similarity	0.7273	NPC207613
Intermediate Similarity	0.7273	NPC469412
Intermediate Similarity	0.7267	NPC201587
Intermediate Similarity	0.7267	NPC13005
Intermediate Similarity	0.7267	NPC253105
Intermediate Similarity	0.726	NPC194519
Intermediate Similarity	0.7248	NPC470225
Intermediate Similarity	0.7248	NPC27187
Intermediate Similarity	0.7241	NPC280704
Intermediate Similarity	0.7241	NPC38761
Intermediate Similarity	0.7241	NPC76465
Intermediate Similarity	0.7239	NPC470393
Intermediate Similarity	0.7237	NPC112939
Intermediate Similarity	0.7237	NPC470356
Intermediate Similarity	0.7237	NPC112246
Intermediate Similarity	0.7237	NPC260898
Intermediate Similarity	0.7237	NPC151224
Intermediate Similarity	0.7237	NPC47398
Intermediate Similarity	0.7237	NPC234333
Intermediate Similarity	0.7237	NPC164787
Intermediate Similarity	0.7237	NPC474206
Intermediate Similarity	0.7237	NPC94750
Intermediate Similarity	0.7237	NPC121812
Intermediate Similarity	0.723	NPC470084
Intermediate Similarity	0.7226	NPC100482
Intermediate Similarity	0.7226	NPC277331
Intermediate Similarity	0.7219	NPC11060
Intermediate Similarity	0.7211	NPC283049
Intermediate Similarity	0.7211	NPC8058
Intermediate Similarity	0.7211	NPC50315
Intermediate Similarity	0.7211	NPC206882
Intermediate Similarity	0.7211	NPC26879
Intermediate Similarity	0.7211	NPC230479
Intermediate Similarity	0.7208	NPC32630
Intermediate Similarity	0.7208	NPC260741
Intermediate Similarity	0.7208	NPC70682
Intermediate Similarity	0.7203	NPC469708
Intermediate Similarity	0.7203	NPC60589
Intermediate Similarity	0.72	NPC472597
Intermediate Similarity	0.72	NPC469613
Intermediate Similarity	0.72	NPC293203
Intermediate Similarity	0.72	NPC164804
Intermediate Similarity	0.72	NPC271945
Intermediate Similarity	0.72	NPC68205
Intermediate Similarity	0.72	NPC181497
Intermediate Similarity	0.72	NPC30043
Intermediate Similarity	0.72	NPC469625
Intermediate Similarity	0.72	NPC211413
Intermediate Similarity	0.72	NPC118683
Intermediate Similarity	0.72	NPC244888
Intermediate Similarity	0.7197	NPC217635
Intermediate Similarity	0.7197	NPC471667
Intermediate Similarity	0.7197	NPC79429
Intermediate Similarity	0.719	NPC269091
Intermediate Similarity	0.719	NPC302701
Intermediate Similarity	0.719	NPC321285
Intermediate Similarity	0.719	NPC474639
Intermediate Similarity	0.719	NPC230734
Intermediate Similarity	0.719	NPC227503
Intermediate Similarity	0.7183	NPC474040
Intermediate Similarity	0.7181	NPC134360
Intermediate Similarity	0.7181	NPC475875
Intermediate Similarity	0.7181	NPC270849
Intermediate Similarity	0.7181	NPC26653
Intermediate Similarity	0.7179	NPC5253
Intermediate Similarity	0.7179	NPC128337
Intermediate Similarity	0.7179	NPC84207
Intermediate Similarity	0.7179	NPC139976
Intermediate Similarity	0.7179	NPC49542
Intermediate Similarity	0.7179	NPC230718

Drug Structure

NPD4535 OpenBabel08211705262D 31 33 0 0 1 0 0 0 0 0999 V2000 -7.7942 -1.5000 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 -7.7942 -2.5000 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 -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 -5.1962 -3.0000 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 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 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 -4.3301 -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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 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 1.7321 -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 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 Cl 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 0.8660 -2.5000 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 -6.9282 -3.0000 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 0.8660 1.5000 0.0000 S 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 1.7321 -3.0000 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 3 1 0 0 0 0 2 28 1 0 0 0 0 3 26 1 0 0 0 0 4 7 1 0 0 0 0 4 12 2 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 16 2 0 0 0 0 15 26 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 6 0 0 0 18 20 1 0 0 0 0 18 24 1 1 0 0 0 19 21 1 0 0 0 0 19 25 1 1 0 0 0 20 13 1 6 0 0 0 20 27 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 6 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002882
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24831714
ChEBI
CAS Number

Drug Properties

Molecular Weight	424.11
ALogP	0.4876
MLogP	3
XLogP	4.287
HDA	4
HBD	3
Rotatable Bonds	12
TPSA	104.45
RO5 Violation	0