NPASS drugs

Drug Information

Drug ID:	NPD7732
Drug Name:	Bardoxolone Methyl
Molecular Formula:	C32H43NO4
Canonical SMILES:	N#CC1=C[C@@]2(C)[C@H](C(C1=O)(C)C)CC[C@@]1(C2=CC(=O)[C@H]2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)OC)C
Standard InCHI:	InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24-,29-,30+,31+,32-/m0/s1
Standard InCHIKey:	WPTTVJLTNAWYAO-KPOXMGGZSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7732

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	97
0.1-0.2	920
0.2-0.3	3867
0.3-0.4	12060
0.4-0.5	6484
0.5-0.6	4974
0.6-0.7	2229
0.7-0.8	258
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	0.8298	NPC469546
Intermediate Similarity	0.7957	NPC477289
Intermediate Similarity	0.7938	NPC230064
Intermediate Similarity	0.7912	NPC267517
Intermediate Similarity	0.7895	NPC477228
Intermediate Similarity	0.7872	NPC474537
Intermediate Similarity	0.7778	NPC472300
Intermediate Similarity	0.7766	NPC96095
Intermediate Similarity	0.7766	NPC312660
Intermediate Similarity	0.7755	NPC174167
Intermediate Similarity	0.7755	NPC470036
Intermediate Similarity	0.7717	NPC477057
Intermediate Similarity	0.7684	NPC2709
Intermediate Similarity	0.7677	NPC263780
Intermediate Similarity	0.766	NPC271784
Intermediate Similarity	0.766	NPC200752
Intermediate Similarity	0.7653	NPC476369
Intermediate Similarity	0.7653	NPC476437
Intermediate Similarity	0.7634	NPC278459
Intermediate Similarity	0.7634	NPC471898
Intermediate Similarity	0.76	NPC74751
Intermediate Similarity	0.7579	NPC320801
Intermediate Similarity	0.7553	NPC302661
Intermediate Similarity	0.7553	NPC238991
Intermediate Similarity	0.7553	NPC100297
Intermediate Similarity	0.7551	NPC477973
Intermediate Similarity	0.7551	NPC112454
Intermediate Similarity	0.7551	NPC184663
Intermediate Similarity	0.7549	NPC473456
Intermediate Similarity	0.7527	NPC104545
Intermediate Similarity	0.7527	NPC26139
Intermediate Similarity	0.7526	NPC476409
Intermediate Similarity	0.7526	NPC46912
Intermediate Similarity	0.7526	NPC162107
Intermediate Similarity	0.7525	NPC777
Intermediate Similarity	0.7525	NPC274417
Intermediate Similarity	0.75	NPC474680
Intermediate Similarity	0.75	NPC272075
Intermediate Similarity	0.75	NPC295643
Intermediate Similarity	0.75	NPC214756
Intermediate Similarity	0.7475	NPC328141
Intermediate Similarity	0.7475	NPC252737
Intermediate Similarity	0.7474	NPC469561
Intermediate Similarity	0.7474	NPC102197
Intermediate Similarity	0.7451	NPC471775
Intermediate Similarity	0.7447	NPC274050
Intermediate Similarity	0.7447	NPC162632
Intermediate Similarity	0.7447	NPC267691
Intermediate Similarity	0.7447	NPC221647
Intermediate Similarity	0.7447	NPC263272
Intermediate Similarity	0.7426	NPC269729
Intermediate Similarity	0.7423	NPC329943
Intermediate Similarity	0.7423	NPC10005
Intermediate Similarity	0.7423	NPC9892
Intermediate Similarity	0.7423	NPC91525
Intermediate Similarity	0.7419	NPC28319
Intermediate Similarity	0.7404	NPC475392
Intermediate Similarity	0.7404	NPC475385
Intermediate Similarity	0.7404	NPC475202
Intermediate Similarity	0.74	NPC218301
Intermediate Similarity	0.74	NPC4036
Intermediate Similarity	0.74	NPC65120
Intermediate Similarity	0.74	NPC158030
Intermediate Similarity	0.74	NPC145067
Intermediate Similarity	0.74	NPC233455
Intermediate Similarity	0.7379	NPC26413
Intermediate Similarity	0.7374	NPC474700
Intermediate Similarity	0.7374	NPC475049
Intermediate Similarity	0.7374	NPC30522
Intermediate Similarity	0.7368	NPC327969
Intermediate Similarity	0.7368	NPC251779
Intermediate Similarity	0.7368	NPC69101
Intermediate Similarity	0.7368	NPC321289
Intermediate Similarity	0.7353	NPC147232
Intermediate Similarity	0.7353	NPC139570
Intermediate Similarity	0.7347	NPC173089
Intermediate Similarity	0.7347	NPC158141
Intermediate Similarity	0.7347	NPC30421
Intermediate Similarity	0.734	NPC474956
Intermediate Similarity	0.734	NPC37038
Intermediate Similarity	0.7327	NPC79117
Intermediate Similarity	0.7327	NPC169343
Intermediate Similarity	0.732	NPC473038
Intermediate Similarity	0.7312	NPC260385
Intermediate Similarity	0.7312	NPC280654
Intermediate Similarity	0.7312	NPC110094
Intermediate Similarity	0.7312	NPC74410
Intermediate Similarity	0.7308	NPC471966
Intermediate Similarity	0.73	NPC159748
Intermediate Similarity	0.73	NPC120840
Intermediate Similarity	0.73	NPC113989
Intermediate Similarity	0.73	NPC101651
Intermediate Similarity	0.73	NPC198818
Intermediate Similarity	0.7292	NPC70834
Intermediate Similarity	0.7292	NPC105803
Intermediate Similarity	0.7292	NPC53733
Intermediate Similarity	0.7283	NPC899
Intermediate Similarity	0.7282	NPC98874
Intermediate Similarity	0.7282	NPC58052
Intermediate Similarity	0.7282	NPC111684
Intermediate Similarity	0.7273	NPC1753
Intermediate Similarity	0.7273	NPC224145
Intermediate Similarity	0.7273	NPC474511
Intermediate Similarity	0.7273	NPC474474
Intermediate Similarity	0.7273	NPC474845
Intermediate Similarity	0.7264	NPC40918
Intermediate Similarity	0.7263	NPC474955
Intermediate Similarity	0.7253	NPC166797
Intermediate Similarity	0.7245	NPC195640
Intermediate Similarity	0.7245	NPC324063
Intermediate Similarity	0.7245	NPC56588
Intermediate Similarity	0.7234	NPC16394
Intermediate Similarity	0.7234	NPC199595
Intermediate Similarity	0.7234	NPC231431
Intermediate Similarity	0.7228	NPC285184
Intermediate Similarity	0.7228	NPC60755
Intermediate Similarity	0.7228	NPC470590
Intermediate Similarity	0.7228	NPC77099
Intermediate Similarity	0.7216	NPC156981
Intermediate Similarity	0.7212	NPC23680
Intermediate Similarity	0.7212	NPC226986
Intermediate Similarity	0.7204	NPC107039
Intermediate Similarity	0.7204	NPC165711
Intermediate Similarity	0.7204	NPC471899
Intermediate Similarity	0.7204	NPC471897
Intermediate Similarity	0.72	NPC473039
Intermediate Similarity	0.72	NPC281524
Intermediate Similarity	0.7196	NPC476889
Intermediate Similarity	0.7196	NPC179208
Intermediate Similarity	0.7188	NPC163236
Intermediate Similarity	0.7188	NPC142683
Intermediate Similarity	0.7188	NPC240302
Intermediate Similarity	0.7184	NPC148523
Intermediate Similarity	0.7172	NPC71507
Intermediate Similarity	0.717	NPC93744
Intermediate Similarity	0.717	NPC476888
Intermediate Similarity	0.7157	NPC86368
Intermediate Similarity	0.7157	NPC151722
Intermediate Similarity	0.7157	NPC476416
Intermediate Similarity	0.7143	NPC94531
Intermediate Similarity	0.7143	NPC29447
Intermediate Similarity	0.7143	NPC189311
Intermediate Similarity	0.7143	NPC311702
Intermediate Similarity	0.7143	NPC323765
Intermediate Similarity	0.7143	NPC478056
Intermediate Similarity	0.7143	NPC133652
Intermediate Similarity	0.7143	NPC123319
Intermediate Similarity	0.713	NPC213366
Intermediate Similarity	0.7129	NPC474728
Intermediate Similarity	0.7129	NPC46441
Intermediate Similarity	0.7129	NPC291028
Intermediate Similarity	0.7129	NPC193750
Intermediate Similarity	0.7128	NPC115515
Intermediate Similarity	0.7128	NPC4827
Intermediate Similarity	0.7128	NPC321514
Intermediate Similarity	0.7115	NPC472941
Intermediate Similarity	0.7115	NPC456
Intermediate Similarity	0.7113	NPC49019
Intermediate Similarity	0.7103	NPC476890
Intermediate Similarity	0.71	NPC318578
Intermediate Similarity	0.71	NPC40552
Intermediate Similarity	0.71	NPC52169
Intermediate Similarity	0.71	NPC470524
Intermediate Similarity	0.71	NPC246708
Intermediate Similarity	0.71	NPC182797
Intermediate Similarity	0.7097	NPC180886
Intermediate Similarity	0.7097	NPC89294
Intermediate Similarity	0.7087	NPC476415
Intermediate Similarity	0.7087	NPC296164
Intermediate Similarity	0.7087	NPC56525
Intermediate Similarity	0.7087	NPC23621
Intermediate Similarity	0.7087	NPC84893
Intermediate Similarity	0.7087	NPC78580
Intermediate Similarity	0.7087	NPC474529
Intermediate Similarity	0.7087	NPC184006
Intermediate Similarity	0.7087	NPC160413
Intermediate Similarity	0.7087	NPC23170
Intermediate Similarity	0.7083	NPC327002
Intermediate Similarity	0.7083	NPC90055
Intermediate Similarity	0.7083	NPC474085
Intermediate Similarity	0.7083	NPC142244
Intermediate Similarity	0.7083	NPC3915
Intermediate Similarity	0.7075	NPC287833
Intermediate Similarity	0.7071	NPC158393
Intermediate Similarity	0.7071	NPC220478
Intermediate Similarity	0.7071	NPC72638
Intermediate Similarity	0.7071	NPC229717
Intermediate Similarity	0.7065	NPC306928
Intermediate Similarity	0.7059	NPC471588
Intermediate Similarity	0.7059	NPC476064
Intermediate Similarity	0.7059	NPC6255
Intermediate Similarity	0.7059	NPC473986
Intermediate Similarity	0.7059	NPC474525
Intermediate Similarity	0.7059	NPC38754
Intermediate Similarity	0.7059	NPC105189
Intermediate Similarity	0.7059	NPC474018
Intermediate Similarity	0.7053	NPC327674
Intermediate Similarity	0.7053	NPC476177
Intermediate Similarity	0.7053	NPC471475
Intermediate Similarity	0.7053	NPC192329

Drug Structure

NPD7732 OpenBabel08211712032D 37 41 0 0 1 0 0 0 0 0999 V2000 3.6343 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1561 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3578 1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8697 1.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 2.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 -1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 -0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 2.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 4.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8454 1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 1.4643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8454 1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 0.4881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3816 2.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 -1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 1.9524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8454 0.4881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6908 -0.9762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5362 5.3690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 1.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 3.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 -2.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 -2.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 6 30 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 32 1 0 0 0 0 15 21 1 0 0 0 0 15 23 2 0 0 0 0 16 19 2 0 0 0 0 16 29 1 0 0 0 0 17 20 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 33 3 0 0 0 0 19 25 1 0 0 0 0 20 24 1 0 0 0 0 20 32 1 6 0 0 0 21 24 1 0 0 0 0 21 34 2 0 0 0 0 22 28 1 0 0 0 0 22 29 1 1 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 6 0 0 0 25 28 1 0 0 0 0 25 35 2 0 0 0 0 26 36 2 0 0 0 0 26 37 1 0 0 0 0 29 5 1 1 0 0 0 30 31 1 6 0 0 0 31 7 1 6 0 0 0 32 26 1 1 0 0 0 M END $$$$

External Identifiers

TTD	DCL000217
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	400769
ChEBI
CAS Number

Drug Properties

Molecular Weight	505.32
ALogP	2.8101
MLogP	4.43
XLogP	6.622
HDA	5
HBD	0
Rotatable Bonds	10
TPSA	84.23
RO5 Violation	1