NPASS drugs

Drug Information

Drug ID:	NPD8028
Drug Name:	Omaveloxolone
Molecular Formula:	C36H51NO3
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)CC(=O)C(C)(C)C)C
Standard InCHI:	InChI=1S/C36H51NO3/c1-30(2,3)27(39)20-36-15-13-31(4,5)19-23(36)28-24(38)17-26-33(8)18-22(21-37)29(40)32(6,7)25(33)11-12-34(26,9)35(28,10)14-16-36/h17-18,23,25,28H,11-16,19-20H2,1-10H3/t23-,25-,28-,33-,34+,35+,36+/m0/s1
Standard InCHIKey:	JVOADWNONSFZQK-ONLUTREGSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8028

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	1312
0.2-0.3	7735
0.3-0.4	11724
0.4-0.5	5861
0.5-0.6	3221
0.6-0.7	857
0.7-0.8	94
0.8-0.85	5
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	0.8312	NPC190035
Intermediate Similarity	0.8077	NPC225467
Intermediate Similarity	0.8052	NPC286814
Intermediate Similarity	0.8026	NPC220210
Intermediate Similarity	0.8026	NPC20181
Intermediate Similarity	0.7922	NPC142754
Intermediate Similarity	0.7922	NPC82477
Intermediate Similarity	0.7922	NPC188292
Intermediate Similarity	0.7922	NPC260474
Intermediate Similarity	0.7922	NPC39157
Intermediate Similarity	0.7922	NPC296697
Intermediate Similarity	0.7778	NPC293803
Intermediate Similarity	0.775	NPC303613
Intermediate Similarity	0.775	NPC474488
Intermediate Similarity	0.775	NPC474228
Intermediate Similarity	0.7738	NPC287063
Intermediate Similarity	0.7722	NPC251929
Intermediate Similarity	0.7722	NPC265782
Intermediate Similarity	0.7722	NPC2634
Intermediate Similarity	0.7711	NPC115515
Intermediate Similarity	0.7692	NPC310992
Intermediate Similarity	0.7692	NPC87141
Intermediate Similarity	0.7654	NPC255021
Intermediate Similarity	0.7654	NPC128346
Intermediate Similarity	0.7654	NPC219232
Intermediate Similarity	0.7654	NPC211641
Intermediate Similarity	0.7647	NPC475863
Intermediate Similarity	0.7625	NPC54123
Intermediate Similarity	0.7625	NPC305501
Intermediate Similarity	0.7595	NPC139397
Intermediate Similarity	0.7595	NPC256846
Intermediate Similarity	0.7586	NPC477289
Intermediate Similarity	0.7532	NPC251118
Intermediate Similarity	0.7531	NPC470045
Intermediate Similarity	0.7531	NPC470044
Intermediate Similarity	0.7531	NPC251705
Intermediate Similarity	0.7529	NPC474509
Intermediate Similarity	0.75	NPC159577
Intermediate Similarity	0.75	NPC307176
Intermediate Similarity	0.75	NPC474537
Intermediate Similarity	0.75	NPC282593
Intermediate Similarity	0.75	NPC35734
Intermediate Similarity	0.75	NPC260040
Intermediate Similarity	0.7471	NPC53733
Intermediate Similarity	0.747	NPC69408
Intermediate Similarity	0.7442	NPC470034
Intermediate Similarity	0.7439	NPC309852
Intermediate Similarity	0.7407	NPC115023
Intermediate Similarity	0.7407	NPC234707
Intermediate Similarity	0.7403	NPC469662
Intermediate Similarity	0.7349	NPC255650
Intermediate Similarity	0.7349	NPC473171
Intermediate Similarity	0.7303	NPC33881
Intermediate Similarity	0.7273	NPC288253
Intermediate Similarity	0.7273	NPC197238
Intermediate Similarity	0.7273	NPC202118
Intermediate Similarity	0.7262	NPC1254
Intermediate Similarity	0.725	NPC155198
Intermediate Similarity	0.725	NPC20610
Intermediate Similarity	0.7241	NPC471898
Intermediate Similarity	0.7237	NPC127582
Intermediate Similarity	0.7229	NPC329866
Intermediate Similarity	0.7229	NPC474796
Intermediate Similarity	0.7229	NPC474797
Intermediate Similarity	0.7209	NPC90965
Intermediate Similarity	0.7209	NPC170793
Intermediate Similarity	0.7195	NPC223187
Intermediate Similarity	0.7195	NPC5701
Intermediate Similarity	0.7191	NPC96095
Intermediate Similarity	0.7179	NPC475124
Intermediate Similarity	0.7179	NPC285371
Intermediate Similarity	0.716	NPC182815
Intermediate Similarity	0.7143	NPC60565
Intermediate Similarity	0.7126	NPC267517
Intermediate Similarity	0.7126	NPC18955
Intermediate Similarity	0.7111	NPC469993
Intermediate Similarity	0.7111	NPC311769
Intermediate Similarity	0.7111	NPC182106
Intermediate Similarity	0.7105	NPC474455
Intermediate Similarity	0.7105	NPC474454
Intermediate Similarity	0.7105	NPC474420
Intermediate Similarity	0.7105	NPC276764
Intermediate Similarity	0.7105	NPC472304
Intermediate Similarity	0.7093	NPC189485
Intermediate Similarity	0.7073	NPC214770
Intermediate Similarity	0.7073	NPC477856
Intermediate Similarity	0.7073	NPC40574
Intermediate Similarity	0.7065	NPC318578
Intermediate Similarity	0.7059	NPC112680
Intermediate Similarity	0.7045	NPC3915
Intermediate Similarity	0.7045	NPC263272
Intermediate Similarity	0.7045	NPC162632
Intermediate Similarity	0.7045	NPC267691
Intermediate Similarity	0.7045	NPC278459
Intermediate Similarity	0.7045	NPC274050
Intermediate Similarity	0.7045	NPC473217
Intermediate Similarity	0.7011	NPC27817
Intermediate Similarity	0.7	NPC323005
Intermediate Similarity	0.7	NPC312660
Remote Similarity	0.6989	NPC68148
Remote Similarity	0.6989	NPC65615
Remote Similarity	0.6989	NPC112454
Remote Similarity	0.6988	NPC181204
Remote Similarity	0.6988	NPC470078
Remote Similarity	0.6988	NPC474562
Remote Similarity	0.6977	NPC472300
Remote Similarity	0.6974	NPC27610
Remote Similarity	0.6974	NPC56905
Remote Similarity	0.6966	NPC472867
Remote Similarity	0.6966	NPC3511
Remote Similarity	0.6966	NPC142253
Remote Similarity	0.6966	NPC251779
Remote Similarity	0.6966	NPC69101
Remote Similarity	0.6966	NPC310989
Remote Similarity	0.6966	NPC163236
Remote Similarity	0.6966	NPC472239
Remote Similarity	0.6962	NPC4638
Remote Similarity	0.6962	NPC212210
Remote Similarity	0.6957	NPC477228
Remote Similarity	0.6957	NPC93778
Remote Similarity	0.6951	NPC477857
Remote Similarity	0.6941	NPC65650
Remote Similarity	0.6941	NPC476346
Remote Similarity	0.6932	NPC476809
Remote Similarity	0.6932	NPC108955
Remote Similarity	0.6932	NPC2482
Remote Similarity	0.6923	NPC133652
Remote Similarity	0.6914	NPC176107
Remote Similarity	0.6914	NPC290350
Remote Similarity	0.6914	NPC4370
Remote Similarity	0.6905	NPC56747
Remote Similarity	0.6905	NPC109576
Remote Similarity	0.6905	NPC130016
Remote Similarity	0.6905	NPC180015
Remote Similarity	0.6897	NPC469996
Remote Similarity	0.6889	NPC70834
Remote Similarity	0.6889	NPC307258
Remote Similarity	0.6882	NPC259252
Remote Similarity	0.6875	NPC160413
Remote Similarity	0.6875	NPC23170
Remote Similarity	0.686	NPC292589
Remote Similarity	0.686	NPC469793
Remote Similarity	0.686	NPC469796
Remote Similarity	0.6854	NPC116797
Remote Similarity	0.6854	NPC474085
Remote Similarity	0.6854	NPC475833
Remote Similarity	0.6854	NPC55869
Remote Similarity	0.6854	NPC99308
Remote Similarity	0.6842	NPC470036
Remote Similarity	0.6842	NPC474528
Remote Similarity	0.6842	NPC174167
Remote Similarity	0.6842	NPC475696
Remote Similarity	0.6842	NPC474457
Remote Similarity	0.6842	NPC474415
Remote Similarity	0.6842	NPC115385
Remote Similarity	0.6824	NPC159497
Remote Similarity	0.6824	NPC20025
Remote Similarity	0.6818	NPC476177
Remote Similarity	0.6818	NPC16394
Remote Similarity	0.6818	NPC231431
Remote Similarity	0.6813	NPC16287
Remote Similarity	0.6813	NPC178025
Remote Similarity	0.6813	NPC87552
Remote Similarity	0.6813	NPC180834
Remote Similarity	0.6813	NPC181743
Remote Similarity	0.6809	NPC249312
Remote Similarity	0.6809	NPC469546
Remote Similarity	0.6809	NPC184663
Remote Similarity	0.6809	NPC477973
Remote Similarity	0.6804	NPC147232
Remote Similarity	0.679	NPC43300
Remote Similarity	0.679	NPC92327
Remote Similarity	0.6786	NPC133253
Remote Similarity	0.6786	NPC21944
Remote Similarity	0.6782	NPC471899
Remote Similarity	0.6782	NPC471897
Remote Similarity	0.6782	NPC165711
Remote Similarity	0.6782	NPC91665
Remote Similarity	0.6782	NPC107039
Remote Similarity	0.6778	NPC100297
Remote Similarity	0.6778	NPC320514
Remote Similarity	0.6774	NPC470523
Remote Similarity	0.6771	NPC211230
Remote Similarity	0.6771	NPC263780
Remote Similarity	0.6753	NPC60772
Remote Similarity	0.6753	NPC311852
Remote Similarity	0.675	NPC6697
Remote Similarity	0.6742	NPC26139
Remote Similarity	0.6742	NPC37038
Remote Similarity	0.6742	NPC472478
Remote Similarity	0.6742	NPC469637
Remote Similarity	0.6742	NPC477057
Remote Similarity	0.6739	NPC60350
Remote Similarity	0.6739	NPC274724
Remote Similarity	0.6739	NPC8571
Remote Similarity	0.6739	NPC133954
Remote Similarity	0.6739	NPC29447
Remote Similarity	0.6739	NPC2709
Remote Similarity	0.6737	NPC85173
Remote Similarity	0.6735	NPC473158

Drug Structure

NPD8028 OpenBabel08211712032D 40 44 0 0 1 0 0 0 0 0999 V2000 -3.7677 1.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7122 -0.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9653 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1824 -3.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2047 -3.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8760 2.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8982 2.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 -0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 -2.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 -0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 -2.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 -0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0807 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2339 0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 -1.4667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8468 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 1.4667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6936 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3294 -0.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2339 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0208 0.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 0.4889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8468 0.4889 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 -1.6936 -0.9778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9275 -0.4889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 -2.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 -1.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0807 1.9556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 7 32 1 0 0 0 0 9 34 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 36 1 0 0 0 0 17 24 1 0 0 0 0 17 26 2 0 0 0 0 18 22 2 0 0 0 0 18 33 1 0 0 0 0 19 23 1 0 0 0 0 19 31 1 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 21 37 3 0 0 0 0 22 29 1 0 0 0 0 23 28 1 0 0 0 0 23 36 1 6 0 0 0 24 28 1 0 0 0 0 24 38 2 0 0 0 0 25 32 1 0 0 0 0 25 33 1 1 0 0 0 26 33 1 0 0 0 0 26 34 1 0 0 0 0 27 30 1 0 0 0 0 27 39 2 0 0 0 0 28 35 1 6 0 0 0 29 32 1 0 0 0 0 29 40 2 0 0 0 0 33 8 1 1 0 0 0 34 35 1 6 0 0 0 35 10 1 6 0 0 0 36 20 1 1 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	545.39
ALogP	4.1261
MLogP	4.98
XLogP	8.291
HDA	4
HBD	0
Rotatable Bonds	13
TPSA	75
RO5 Violation	1