NPASS drugs

Drug Information

Drug ID:	NPD7614
Drug Name:	Bardoxolone
Molecular Formula:	C31H41NO4
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)O)C
Standard InCHI:	InChI=1S/C31H41NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14-15,19,21,23H,8-13,16H2,1-7H3,(H,35,36)/t19-,21-,23-,28-,29+,30+,31-/m0/s1
Standard InCHIKey:	TXGZJQLMVSIZEI-UQMAOPSPSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7614

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	81
0.1-0.2	751
0.2-0.3	3670
0.3-0.4	11708
0.4-0.5	6867
0.5-0.6	4959
0.6-0.7	2387
0.7-0.8	450
0.8-0.85	16
0.85-0.9	1
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
High Similarity	0.8556	NPC477289
Intermediate Similarity	0.8462	NPC474537
Intermediate Similarity	0.8352	NPC96095
Intermediate Similarity	0.8316	NPC230064
Intermediate Similarity	0.8222	NPC471898
Intermediate Similarity	0.8222	NPC278459
Intermediate Similarity	0.8132	NPC238991
Intermediate Similarity	0.8132	NPC302661
Intermediate Similarity	0.8111	NPC26139
Intermediate Similarity	0.8105	NPC112454
Intermediate Similarity	0.8085	NPC476409
Intermediate Similarity	0.8043	NPC102197
Intermediate Similarity	0.8022	NPC221647
Intermediate Similarity	0.8022	NPC267691
Intermediate Similarity	0.8022	NPC263272
Intermediate Similarity	0.8022	NPC274050
Intermediate Similarity	0.8022	NPC162632
Intermediate Similarity	0.7938	NPC470036
Intermediate Similarity	0.7938	NPC174167
Intermediate Similarity	0.7935	NPC69101
Intermediate Similarity	0.7935	NPC251779
Intermediate Similarity	0.7917	NPC184663
Intermediate Similarity	0.7917	NPC469546
Intermediate Similarity	0.7917	NPC477973
Intermediate Similarity	0.7912	NPC37038
Intermediate Similarity	0.7889	NPC110094
Intermediate Similarity	0.7889	NPC260385
Intermediate Similarity	0.7889	NPC280654
Intermediate Similarity	0.7889	NPC74410
Intermediate Similarity	0.7879	NPC147232
Intermediate Similarity	0.7872	NPC473038
Intermediate Similarity	0.7857	NPC263780
Intermediate Similarity	0.7849	NPC53733
Intermediate Similarity	0.7849	NPC70834
Intermediate Similarity	0.7849	NPC105803
Intermediate Similarity	0.7835	NPC476437
Intermediate Similarity	0.7835	NPC476369
Intermediate Similarity	0.7835	NPC252737
Intermediate Similarity	0.7802	NPC231431
Intermediate Similarity	0.7802	NPC16394
Intermediate Similarity	0.7802	NPC199595
Intermediate Similarity	0.7778	NPC165711
Intermediate Similarity	0.7778	NPC471897
Intermediate Similarity	0.7778	NPC107039
Intermediate Similarity	0.7778	NPC471899
Intermediate Similarity	0.7755	NPC65120
Intermediate Similarity	0.7755	NPC4036
Intermediate Similarity	0.7755	NPC158030
Intermediate Similarity	0.7755	NPC233455
Intermediate Similarity	0.7755	NPC145067
Intermediate Similarity	0.7723	NPC473456
Intermediate Similarity	0.7717	NPC477057
Intermediate Similarity	0.7717	NPC104545
Intermediate Similarity	0.7708	NPC158141
Intermediate Similarity	0.7708	NPC173089
Intermediate Similarity	0.77	NPC777
Intermediate Similarity	0.77	NPC139570
Intermediate Similarity	0.7684	NPC123319
Intermediate Similarity	0.7684	NPC29447
Intermediate Similarity	0.7684	NPC311702
Intermediate Similarity	0.7684	NPC94531
Intermediate Similarity	0.7684	NPC474680
Intermediate Similarity	0.7677	NPC295643
Intermediate Similarity	0.7677	NPC272075
Intermediate Similarity	0.7677	NPC214756
Intermediate Similarity	0.7667	NPC89294
Intermediate Similarity	0.7667	NPC180886
Intermediate Similarity	0.766	NPC200752
Intermediate Similarity	0.766	NPC49019
Intermediate Similarity	0.7634	NPC142244
Intermediate Similarity	0.7629	NPC474511
Intermediate Similarity	0.7629	NPC1753
Intermediate Similarity	0.7629	NPC474474
Intermediate Similarity	0.7609	NPC192329
Intermediate Similarity	0.7604	NPC56588
Intermediate Similarity	0.76	NPC74751
Intermediate Similarity	0.7579	NPC209882
Intermediate Similarity	0.7579	NPC156981
Intermediate Similarity	0.7553	NPC320514
Intermediate Similarity	0.7551	NPC68148
Intermediate Similarity	0.7551	NPC281524
Intermediate Similarity	0.7551	NPC474700
Intermediate Similarity	0.7551	NPC65615
Intermediate Similarity	0.7551	NPC262043
Intermediate Similarity	0.7527	NPC18955
Intermediate Similarity	0.7527	NPC267517
Intermediate Similarity	0.7526	NPC477228
Intermediate Similarity	0.7526	NPC71507
Intermediate Similarity	0.7526	NPC136948
Intermediate Similarity	0.7525	NPC148523
Intermediate Similarity	0.75	NPC131840
Intermediate Similarity	0.75	NPC469993
Intermediate Similarity	0.75	NPC142649
Intermediate Similarity	0.75	NPC11711
Intermediate Similarity	0.7475	NPC46441
Intermediate Similarity	0.7475	NPC474964
Intermediate Similarity	0.7475	NPC477288
Intermediate Similarity	0.7475	NPC198818
Intermediate Similarity	0.7475	NPC193750
Intermediate Similarity	0.7475	NPC291028
Intermediate Similarity	0.7474	NPC168188
Intermediate Similarity	0.7474	NPC470015
Intermediate Similarity	0.7451	NPC456
Intermediate Similarity	0.7451	NPC98874
Intermediate Similarity	0.7451	NPC472941
Intermediate Similarity	0.7449	NPC182797
Intermediate Similarity	0.7449	NPC72397
Intermediate Similarity	0.7449	NPC470524
Intermediate Similarity	0.7449	NPC52169
Intermediate Similarity	0.7449	NPC48107
Intermediate Similarity	0.7447	NPC477372
Intermediate Similarity	0.7447	NPC55869
Intermediate Similarity	0.7447	NPC90055
Intermediate Similarity	0.7447	NPC3915
Intermediate Similarity	0.7447	NPC189237
Intermediate Similarity	0.7447	NPC201912
Intermediate Similarity	0.7447	NPC147066
Intermediate Similarity	0.7447	NPC473217
Intermediate Similarity	0.7447	NPC38350
Intermediate Similarity	0.7426	NPC23170
Intermediate Similarity	0.7426	NPC474529
Intermediate Similarity	0.7426	NPC160413
Intermediate Similarity	0.7423	NPC72638
Intermediate Similarity	0.7423	NPC229717
Intermediate Similarity	0.7423	NPC158393
Intermediate Similarity	0.7423	NPC324063
Intermediate Similarity	0.7404	NPC287833
Intermediate Similarity	0.74	NPC471588
Intermediate Similarity	0.74	NPC6255
Intermediate Similarity	0.74	NPC474525
Intermediate Similarity	0.74	NPC204341
Intermediate Similarity	0.74	NPC476064
Intermediate Similarity	0.74	NPC105189
Intermediate Similarity	0.74	NPC38754
Intermediate Similarity	0.7396	NPC171789
Intermediate Similarity	0.7396	NPC248758
Intermediate Similarity	0.7391	NPC97377
Intermediate Similarity	0.7391	NPC472300
Intermediate Similarity	0.7379	NPC26413
Intermediate Similarity	0.7374	NPC25906
Intermediate Similarity	0.7374	NPC225585
Intermediate Similarity	0.7374	NPC270768
Intermediate Similarity	0.7374	NPC64872
Intermediate Similarity	0.7374	NPC61543
Intermediate Similarity	0.7374	NPC234346
Intermediate Similarity	0.7374	NPC293048
Intermediate Similarity	0.7374	NPC130520
Intermediate Similarity	0.7374	NPC274330
Intermediate Similarity	0.7374	NPC121798
Intermediate Similarity	0.7374	NPC263393
Intermediate Similarity	0.7374	NPC143232
Intermediate Similarity	0.7374	NPC290972
Intermediate Similarity	0.7374	NPC198664
Intermediate Similarity	0.7374	NPC59263
Intermediate Similarity	0.7374	NPC30522
Intermediate Similarity	0.7374	NPC127689
Intermediate Similarity	0.7368	NPC260956
Intermediate Similarity	0.7368	NPC469325
Intermediate Similarity	0.7368	NPC310989
Intermediate Similarity	0.7363	NPC279666
Intermediate Similarity	0.7363	NPC192540
Intermediate Similarity	0.7358	NPC179208
Intermediate Similarity	0.7347	NPC98442
Intermediate Similarity	0.7347	NPC307426
Intermediate Similarity	0.7347	NPC93778
Intermediate Similarity	0.7347	NPC142415
Intermediate Similarity	0.7347	NPC242468
Intermediate Similarity	0.7347	NPC470523
Intermediate Similarity	0.7347	NPC130577
Intermediate Similarity	0.7347	NPC171203
Intermediate Similarity	0.7347	NPC68160
Intermediate Similarity	0.7347	NPC18064
Intermediate Similarity	0.7347	NPC293564
Intermediate Similarity	0.7347	NPC102683
Intermediate Similarity	0.7347	NPC51700
Intermediate Similarity	0.7347	NPC88716
Intermediate Similarity	0.734	NPC108955
Intermediate Similarity	0.734	NPC476809
Intermediate Similarity	0.734	NPC2482
Intermediate Similarity	0.7333	NPC177826
Intermediate Similarity	0.7327	NPC118490
Intermediate Similarity	0.7327	NPC151722
Intermediate Similarity	0.7327	NPC133579
Intermediate Similarity	0.7327	NPC169343
Intermediate Similarity	0.7327	NPC476416
Intermediate Similarity	0.7327	NPC474806
Intermediate Similarity	0.7327	NPC211230
Intermediate Similarity	0.732	NPC2709
Intermediate Similarity	0.732	NPC8571
Intermediate Similarity	0.7312	NPC189485
Intermediate Similarity	0.7312	NPC321514
Intermediate Similarity	0.7312	NPC476810
Intermediate Similarity	0.7312	NPC198240
Intermediate Similarity	0.7308	NPC478056
Intermediate Similarity	0.7308	NPC471966
Intermediate Similarity	0.73	NPC111110
Intermediate Similarity	0.73	NPC470589
Intermediate Similarity	0.73	NPC130278
Intermediate Similarity	0.73	NPC290614
Intermediate Similarity	0.73	NPC227467

Drug Structure

NPD7614 OpenBabel08211712022D 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 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 -3.3816 1.9524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 6 29 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 31 1 0 0 0 0 14 20 1 0 0 0 0 14 22 2 0 0 0 0 15 18 2 0 0 0 0 15 28 1 0 0 0 0 16 19 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 32 3 0 0 0 0 18 24 1 0 0 0 0 19 23 1 0 0 0 0 19 31 1 6 0 0 0 20 23 1 0 0 0 0 20 33 2 0 0 0 0 21 27 1 0 0 0 0 21 28 1 1 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 6 0 0 0 24 27 1 0 0 0 0 24 34 2 0 0 0 0 25 35 2 0 0 0 0 25 36 1 0 0 0 0 28 5 1 1 0 0 0 29 30 1 6 0 0 0 30 7 1 6 0 0 0 31 25 1 1 0 0 0 36 37 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	491.30
ALogP	2.5591
MLogP	4.32
XLogP	6.301
HDA	5
HBD	1
Rotatable Bonds	9
TPSA	95.23
RO5 Violation	1