NPASS drugs

Drug Information

Drug ID:	NPD6669
Drug Name:	Remogliflozin Etabonate
Molecular Formula:	C26H38N2O9
Canonical SMILES:	CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(c(c2Cc2ccc(cc2)OC(C)C)C)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI:	InChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3/t20-,21-,22+,23-,25+/m1/s1
Standard InCHIKey:	UAOCLDQAQNNEAX-ABMICEGHSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6669

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	238
0.1-0.2	1275
0.2-0.3	5516
0.3-0.4	7115
0.4-0.5	8091
0.5-0.6	7886
0.6-0.7	764
0.7-0.8	5
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	0.7336	NPC288349
Intermediate Similarity	0.7291	NPC279401
Intermediate Similarity	0.7291	NPC79293
Intermediate Similarity	0.7118	NPC99891
Intermediate Similarity	0.7095	NPC311357
Remote Similarity	0.6957	NPC195814
Remote Similarity	0.6953	NPC472434
Remote Similarity	0.6898	NPC469589
Remote Similarity	0.689	NPC472193
Remote Similarity	0.6882	NPC178466
Remote Similarity	0.6882	NPC63628
Remote Similarity	0.6881	NPC203168
Remote Similarity	0.6875	NPC140915
Remote Similarity	0.6875	NPC10221
Remote Similarity	0.6875	NPC305700
Remote Similarity	0.6875	NPC187028
Remote Similarity	0.6875	NPC18249
Remote Similarity	0.6875	NPC197741
Remote Similarity	0.6866	NPC219664
Remote Similarity	0.6862	NPC472435
Remote Similarity	0.6857	NPC472191
Remote Similarity	0.6846	NPC472436
Remote Similarity	0.6845	NPC161155
Remote Similarity	0.6845	NPC136951
Remote Similarity	0.6845	NPC97004
Remote Similarity	0.6842	NPC139699
Remote Similarity	0.6842	NPC114659
Remote Similarity	0.6837	NPC472111
Remote Similarity	0.6829	NPC204385
Remote Similarity	0.681	NPC194967
Remote Similarity	0.6809	NPC97282
Remote Similarity	0.6809	NPC313414
Remote Similarity	0.6806	NPC474595
Remote Similarity	0.6757	NPC36434
Remote Similarity	0.6733	NPC283152
Remote Similarity	0.6732	NPC62069
Remote Similarity	0.673	NPC473053
Remote Similarity	0.6726	NPC469594
Remote Similarity	0.672	NPC298821
Remote Similarity	0.6699	NPC469390
Remote Similarity	0.6697	NPC474594
Remote Similarity	0.6684	NPC123761
Remote Similarity	0.6682	NPC474145
Remote Similarity	0.6682	NPC475841
Remote Similarity	0.6652	NPC476996
Remote Similarity	0.6652	NPC476998
Remote Similarity	0.6651	NPC474905
Remote Similarity	0.665	NPC320394
Remote Similarity	0.665	NPC177404
Remote Similarity	0.6634	NPC206201
Remote Similarity	0.6624	NPC476995
Remote Similarity	0.6623	NPC160666
Remote Similarity	0.6623	NPC476999
Remote Similarity	0.6622	NPC471080
Remote Similarity	0.6622	NPC469592
Remote Similarity	0.6622	NPC108826
Remote Similarity	0.6621	NPC308392
Remote Similarity	0.6621	NPC475910
Remote Similarity	0.6618	NPC49353
Remote Similarity	0.6609	NPC476997
Remote Similarity	0.6609	NPC476994
Remote Similarity	0.6608	NPC148124
Remote Similarity	0.6606	NPC471736
Remote Similarity	0.6602	NPC314213
Remote Similarity	0.6593	NPC128115
Remote Similarity	0.6578	NPC473822
Remote Similarity	0.657	NPC315913
Remote Similarity	0.6567	NPC473105
Remote Similarity	0.6565	NPC248903
Remote Similarity	0.6564	NPC99724
Remote Similarity	0.6557	NPC289786
Remote Similarity	0.6552	NPC201508
Remote Similarity	0.6528	NPC477019
Remote Similarity	0.6522	NPC26928
Remote Similarity	0.652	NPC194724
Remote Similarity	0.6513	NPC26872
Remote Similarity	0.6507	NPC61350
Remote Similarity	0.6504	NPC82070
Remote Similarity	0.6502	NPC202768
Remote Similarity	0.6502	NPC296482
Remote Similarity	0.6502	NPC53069
Remote Similarity	0.6496	NPC255800
Remote Similarity	0.6496	NPC96584
Remote Similarity	0.6485	NPC477796
Remote Similarity	0.6485	NPC477805
Remote Similarity	0.6485	NPC477806
Remote Similarity	0.6485	NPC477888
Remote Similarity	0.6485	NPC198741
Remote Similarity	0.6485	NPC477795
Remote Similarity	0.6484	NPC165349
Remote Similarity	0.6484	NPC329708
Remote Similarity	0.6484	NPC47059
Remote Similarity	0.6484	NPC118832
Remote Similarity	0.6484	NPC14339
Remote Similarity	0.6484	NPC264166
Remote Similarity	0.6484	NPC274291
Remote Similarity	0.6477	NPC476743
Remote Similarity	0.6476	NPC52254
Remote Similarity	0.6473	NPC314025
Remote Similarity	0.6468	NPC66815
Remote Similarity	0.6465	NPC224928
Remote Similarity	0.6465	NPC314948
Remote Similarity	0.6462	NPC476742
Remote Similarity	0.6456	NPC304675
Remote Similarity	0.6455	NPC472286
Remote Similarity	0.6455	NPC476106
Remote Similarity	0.6455	NPC472287
Remote Similarity	0.6444	NPC124300
Remote Similarity	0.6443	NPC476744
Remote Similarity	0.6442	NPC314656
Remote Similarity	0.6441	NPC477548
Remote Similarity	0.6439	NPC288943
Remote Similarity	0.6438	NPC476115
Remote Similarity	0.6438	NPC469440
Remote Similarity	0.6432	NPC320064
Remote Similarity	0.6432	NPC310618
Remote Similarity	0.6429	NPC476741
Remote Similarity	0.6425	NPC313189
Remote Similarity	0.6425	NPC237044
Remote Similarity	0.6425	NPC474470
Remote Similarity	0.6419	NPC149962
Remote Similarity	0.6418	NPC70172
Remote Similarity	0.6417	NPC291609
Remote Similarity	0.6415	NPC471593
Remote Similarity	0.6414	NPC26850
Remote Similarity	0.6409	NPC137929
Remote Similarity	0.6409	NPC287429
Remote Similarity	0.6409	NPC164374
Remote Similarity	0.6407	NPC21638
Remote Similarity	0.6406	NPC123859
Remote Similarity	0.6404	NPC148409
Remote Similarity	0.6398	NPC66083
Remote Similarity	0.6398	NPC469830
Remote Similarity	0.6394	NPC470474
Remote Similarity	0.6394	NPC474325
Remote Similarity	0.6391	NPC118121
Remote Similarity	0.639	NPC312872
Remote Similarity	0.639	NPC474953
Remote Similarity	0.6389	NPC478049
Remote Similarity	0.6389	NPC144314
Remote Similarity	0.6383	NPC474192
Remote Similarity	0.6383	NPC475720
Remote Similarity	0.6382	NPC476194
Remote Similarity	0.638	NPC309498
Remote Similarity	0.6376	NPC54066
Remote Similarity	0.6376	NPC234197
Remote Similarity	0.6376	NPC329747
Remote Similarity	0.6373	NPC100566
Remote Similarity	0.6368	NPC83289
Remote Similarity	0.6368	NPC212850
Remote Similarity	0.6368	NPC4304
Remote Similarity	0.6368	NPC189724
Remote Similarity	0.6364	NPC474745
Remote Similarity	0.6364	NPC475271
Remote Similarity	0.6364	NPC469831
Remote Similarity	0.6364	NPC159101
Remote Similarity	0.6364	NPC10730
Remote Similarity	0.6364	NPC212699
Remote Similarity	0.6364	NPC10875
Remote Similarity	0.6364	NPC207675
Remote Similarity	0.636	NPC204446
Remote Similarity	0.6359	NPC477640
Remote Similarity	0.6359	NPC470739
Remote Similarity	0.6359	NPC225597
Remote Similarity	0.6359	NPC50548
Remote Similarity	0.6356	NPC264176
Remote Similarity	0.6356	NPC171409
Remote Similarity	0.6356	NPC96405
Remote Similarity	0.6355	NPC133140
Remote Similarity	0.6355	NPC195268
Remote Similarity	0.6352	NPC110151
Remote Similarity	0.6351	NPC474746
Remote Similarity	0.6351	NPC475981
Remote Similarity	0.6345	NPC477589
Remote Similarity	0.6345	NPC474560
Remote Similarity	0.6345	NPC477587
Remote Similarity	0.6344	NPC476114
Remote Similarity	0.6341	NPC158148
Remote Similarity	0.6341	NPC82533
Remote Similarity	0.6341	NPC266176
Remote Similarity	0.6341	NPC290759
Remote Similarity	0.6335	NPC210256
Remote Similarity	0.6333	NPC84478
Remote Similarity	0.6333	NPC469829
Remote Similarity	0.6329	NPC228040
Remote Similarity	0.6329	NPC2314
Remote Similarity	0.6327	NPC266931
Remote Similarity	0.6327	NPC74562
Remote Similarity	0.6327	NPC316181
Remote Similarity	0.6327	NPC151781
Remote Similarity	0.6324	NPC329717
Remote Similarity	0.6318	NPC474183
Remote Similarity	0.6316	NPC85879
Remote Similarity	0.6316	NPC326930
Remote Similarity	0.6316	NPC475301
Remote Similarity	0.6316	NPC53255
Remote Similarity	0.6313	NPC270811
Remote Similarity	0.6313	NPC471073
Remote Similarity	0.6311	NPC326333
Remote Similarity	0.6311	NPC474475

Drug Structure

NPD6669 OpenBabel08211710072D 40 42 0 0 1 0 0 0 0 0999 V2000 0.3271 -8.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 -6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -7.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 -4.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -5.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9328 -3.8855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8838 -4.1945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6270 -3.5254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4190 -2.5472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 -2.2382 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6544 -6.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 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 3.0917 -5.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5780 -3.8344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1622 -1.8781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2967 -5.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 -7.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3975 -5.5328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -4.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7248 -2.9074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 -1.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0428 -5.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -4.8126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1132 -2.1871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 14 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 17 2 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 34 1 0 0 0 0 14 28 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 16 28 1 0 0 0 0 18 35 1 0 0 0 0 19 24 1 0 0 0 0 20 13 1 1 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 29 1 6 0 0 0 22 23 1 0 0 0 0 22 30 1 1 0 0 0 23 25 1 0 0 0 0 23 31 1 6 0 0 0 24 27 2 0 0 0 0 24 37 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 1 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 26 34 1 0 0 0 0 27 28 1 0 0 0 0 29 38 1 0 0 0 0 30 39 1 0 0 0 0 31 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000619
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9871420
ChEBI
CAS Number

Drug Properties

Molecular Weight	522.26
ALogP	-0.0753
MLogP	3.11
XLogP	3.883
HDA	9
HBD	3
Rotatable Bonds	21
TPSA	141.73
RO5 Violation	1