NPASS drugs

Drug Information

Drug ID:	NPD4437
Drug Name:	Finerenone
Molecular Formula:	C21H22N4O3
Canonical SMILES:	CCOc1ncc(c2c1[C@@H](C(=C(N2)C)C(=N)O)c1ccc(cc1OC)C#N)C
Standard InCHI:	InChI=1S/C21H22N4O3/c1-5-28-21-18-17(14-7-6-13(9-22)8-15(14)27-4)16(20(23)26)12(3)25-19(18)11(2)10-24-21/h6-8,10,17,25H,5H2,1-4H3,(H2,23,26)/t17-/m1/s1
Standard InCHIKey:	BTBHLEZXCOBLCY-QGZVFWFLSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4437

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	346
0.1-0.2	1688
0.2-0.3	9680
0.3-0.4	3299
0.4-0.5	11172
0.5-0.6	3538
0.6-0.7	1064
0.7-0.8	103
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	0.799	NPC473053
Intermediate Similarity	0.78	NPC289786
Intermediate Similarity	0.7751	NPC11464
Intermediate Similarity	0.7685	NPC224928
Intermediate Similarity	0.7512	NPC165349
Intermediate Similarity	0.7512	NPC329708
Intermediate Similarity	0.7512	NPC47059
Intermediate Similarity	0.7512	NPC118832
Intermediate Similarity	0.7512	NPC274291
Intermediate Similarity	0.7512	NPC264166
Intermediate Similarity	0.75	NPC473822
Intermediate Similarity	0.7475	NPC470474
Intermediate Similarity	0.7463	NPC13880
Intermediate Similarity	0.7438	NPC469390
Intermediate Similarity	0.7429	NPC285558
Intermediate Similarity	0.7413	NPC61350
Intermediate Similarity	0.7407	NPC170114
Intermediate Similarity	0.7397	NPC310118
Intermediate Similarity	0.7379	NPC251090
Intermediate Similarity	0.7378	NPC255800
Intermediate Similarity	0.7378	NPC96584
Intermediate Similarity	0.7368	NPC31930
Intermediate Similarity	0.7366	NPC307963
Intermediate Similarity	0.7361	NPC470549
Intermediate Similarity	0.7358	NPC471178
Intermediate Similarity	0.7349	NPC112206
Intermediate Similarity	0.7349	NPC202605
Intermediate Similarity	0.7349	NPC26679
Intermediate Similarity	0.7327	NPC8022
Intermediate Similarity	0.7327	NPC470799
Intermediate Similarity	0.7315	NPC162530
Intermediate Similarity	0.7309	NPC110151
Intermediate Similarity	0.7289	NPC201508
Intermediate Similarity	0.7264	NPC36229
Intermediate Similarity	0.7264	NPC16452
Intermediate Similarity	0.7264	NPC476581
Intermediate Similarity	0.726	NPC173080
Intermediate Similarity	0.7238	NPC315957
Intermediate Similarity	0.7235	NPC478074
Intermediate Similarity	0.7233	NPC114335
Intermediate Similarity	0.7233	NPC141915
Intermediate Similarity	0.7233	NPC280964
Intermediate Similarity	0.7233	NPC133140
Intermediate Similarity	0.7233	NPC195268
Intermediate Similarity	0.723	NPC472111
Intermediate Similarity	0.7222	NPC208284
Intermediate Similarity	0.722	NPC76748
Intermediate Similarity	0.7217	NPC469440
Intermediate Similarity	0.7209	NPC185782
Intermediate Similarity	0.719	NPC287437
Intermediate Similarity	0.7184	NPC92111
Intermediate Similarity	0.7183	NPC164374
Intermediate Similarity	0.7183	NPC137929
Intermediate Similarity	0.7171	NPC296527
Intermediate Similarity	0.7168	NPC469792
Intermediate Similarity	0.7165	NPC124542
Intermediate Similarity	0.7165	NPC59779
Intermediate Similarity	0.7165	NPC471177
Intermediate Similarity	0.7163	NPC475910
Intermediate Similarity	0.7156	NPC176538
Intermediate Similarity	0.715	NPC283152
Intermediate Similarity	0.7149	NPC193267
Intermediate Similarity	0.7149	NPC213530
Intermediate Similarity	0.713	NPC122463
Intermediate Similarity	0.713	NPC118121
Intermediate Similarity	0.7123	NPC232727
Intermediate Similarity	0.7122	NPC66083
Intermediate Similarity	0.7117	NPC174049
Intermediate Similarity	0.711	NPC316981
Intermediate Similarity	0.7105	NPC469554
Intermediate Similarity	0.7089	NPC291535
Intermediate Similarity	0.7089	NPC475112
Intermediate Similarity	0.7089	NPC475085
Intermediate Similarity	0.7078	NPC266931
Intermediate Similarity	0.7077	NPC177404
Intermediate Similarity	0.7075	NPC121772
Intermediate Similarity	0.707	NPC470164
Intermediate Similarity	0.707	NPC323345
Intermediate Similarity	0.707	NPC476106
Intermediate Similarity	0.7056	NPC108469
Intermediate Similarity	0.7048	NPC194967
Intermediate Similarity	0.7045	NPC235076
Intermediate Similarity	0.7041	NPC473057
Intermediate Similarity	0.7041	NPC97367
Intermediate Similarity	0.7033	NPC79293
Intermediate Similarity	0.7033	NPC279401
Intermediate Similarity	0.7032	NPC296482
Intermediate Similarity	0.7032	NPC53069
Intermediate Similarity	0.7032	NPC202768
Intermediate Similarity	0.7031	NPC101543
Intermediate Similarity	0.7028	NPC4071
Intermediate Similarity	0.7028	NPC476578
Intermediate Similarity	0.7028	NPC476582
Intermediate Similarity	0.7027	NPC100079
Intermediate Similarity	0.7027	NPC23614
Intermediate Similarity	0.7026	NPC11408
Intermediate Similarity	0.7022	NPC322482
Intermediate Similarity	0.7018	NPC290689
Intermediate Similarity	0.7018	NPC167860
Intermediate Similarity	0.7018	NPC123976
Intermediate Similarity	0.7015	NPC288943
Intermediate Similarity	0.701	NPC176127
Intermediate Similarity	0.7005	NPC18348
Remote Similarity	0.6995	NPC329793
Remote Similarity	0.6995	NPC329747
Remote Similarity	0.6982	NPC473513
Remote Similarity	0.6981	NPC72211
Remote Similarity	0.6977	NPC475774
Remote Similarity	0.6977	NPC162484
Remote Similarity	0.6976	NPC62069
Remote Similarity	0.6976	NPC84478
Remote Similarity	0.6972	NPC174672
Remote Similarity	0.6972	NPC209769
Remote Similarity	0.6967	NPC242209
Remote Similarity	0.6966	NPC217554
Remote Similarity	0.6959	NPC193238
Remote Similarity	0.6955	NPC48353
Remote Similarity	0.6951	NPC204446
Remote Similarity	0.6951	NPC469594
Remote Similarity	0.6949	NPC284141
Remote Similarity	0.6944	NPC475070
Remote Similarity	0.6942	NPC314002
Remote Similarity	0.6941	NPC5145
Remote Similarity	0.6937	NPC477110
Remote Similarity	0.6937	NPC288349
Remote Similarity	0.6934	NPC243834
Remote Similarity	0.6934	NPC70956
Remote Similarity	0.6927	NPC82548
Remote Similarity	0.6927	NPC470931
Remote Similarity	0.6927	NPC477111
Remote Similarity	0.6923	NPC469592
Remote Similarity	0.6923	NPC471080
Remote Similarity	0.692	NPC17565
Remote Similarity	0.692	NPC46451
Remote Similarity	0.6916	NPC477019
Remote Similarity	0.6915	NPC111624
Remote Similarity	0.6912	NPC474145
Remote Similarity	0.6912	NPC475841
Remote Similarity	0.6908	NPC171171
Remote Similarity	0.6905	NPC99666
Remote Similarity	0.6898	NPC245816
Remote Similarity	0.6898	NPC223427
Remote Similarity	0.6898	NPC476138
Remote Similarity	0.6895	NPC174758
Remote Similarity	0.6894	NPC99891
Remote Similarity	0.6893	NPC204717
Remote Similarity	0.6887	NPC70259
Remote Similarity	0.6884	NPC267423
Remote Similarity	0.6878	NPC96405
Remote Similarity	0.6878	NPC251160
Remote Similarity	0.6878	NPC171409
Remote Similarity	0.6878	NPC161887
Remote Similarity	0.6875	NPC46580
Remote Similarity	0.6872	NPC329541
Remote Similarity	0.6867	NPC295228
Remote Similarity	0.6866	NPC470930
Remote Similarity	0.6864	NPC188420
Remote Similarity	0.6858	NPC60621
Remote Similarity	0.6853	NPC180504
Remote Similarity	0.6852	NPC470678
Remote Similarity	0.6849	NPC476465
Remote Similarity	0.6847	NPC149471
Remote Similarity	0.6847	NPC476287
Remote Similarity	0.6847	NPC271215
Remote Similarity	0.6845	NPC220765
Remote Similarity	0.6842	NPC473449
Remote Similarity	0.684	NPC43787
Remote Similarity	0.684	NPC205934
Remote Similarity	0.6837	NPC19872
Remote Similarity	0.6837	NPC249040
Remote Similarity	0.6837	NPC234197
Remote Similarity	0.6832	NPC259545
Remote Similarity	0.6826	NPC476997
Remote Similarity	0.6818	NPC469589
Remote Similarity	0.681	NPC474192
Remote Similarity	0.681	NPC475720
Remote Similarity	0.6807	NPC78609
Remote Similarity	0.6804	NPC193777
Remote Similarity	0.6804	NPC313189
Remote Similarity	0.6802	NPC203168
Remote Similarity	0.6798	NPC65277
Remote Similarity	0.6797	NPC476998
Remote Similarity	0.6797	NPC476996
Remote Similarity	0.6796	NPC219963
Remote Similarity	0.6789	NPC470500
Remote Similarity	0.6787	NPC219664
Remote Similarity	0.6787	NPC471304
Remote Similarity	0.6787	NPC470020
Remote Similarity	0.6782	NPC252590
Remote Similarity	0.678	NPC232340
Remote Similarity	0.6776	NPC77555
Remote Similarity	0.6774	NPC66815
Remote Similarity	0.6769	NPC26872
Remote Similarity	0.6766	NPC472061
Remote Similarity	0.6758	NPC304183
Remote Similarity	0.6758	NPC477113
Remote Similarity	0.6756	NPC469727
Remote Similarity	0.6753	NPC314954
Remote Similarity	0.6753	NPC476994
Remote Similarity	0.6751	NPC81175

Drug Structure

NPD4437 OpenBabel08211705262D 31 33 0 0 1 0 0 0 0 0999 V2000 -0.8406 -1.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 1.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 4.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0433 2.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2028 -0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0433 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8839 -0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 1.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 3.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0433 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3622 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2028 1.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 2.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 1.9412 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8406 1.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5217 3.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7244 -0.9706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3622 2.9118 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 -0.0000 2.9118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5217 4.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2028 2.4265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2028 3.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 3.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3622 4.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 22 3 0 0 0 0 10 11 2 0 0 0 0 10 24 1 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 25 1 0 0 0 0 14 15 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 14 1 6 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 25 1 0 0 0 0 20 23 2 0 0 0 0 20 26 1 0 0 0 0 21 24 2 0 0 0 0 21 28 1 0 0 0 0 23 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003397
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60150535
ChEBI
CAS Number

Drug Properties

Molecular Weight	378.17
ALogP	0.6524
MLogP	3
XLogP	3.064
HDA	5
HBD	3
Rotatable Bonds	10
TPSA	111.25
RO5 Violation	0