NPASS drugs

Drug Information

Drug ID:	NPD7331
Drug Name:	Vatiquinone
Molecular Formula:	C29H44O3
Canonical SMILES:	C/C(=CCC[C@](CCC1=C(C)C(=O)C(=C(C1=O)C)C)(O)C)/CC/C=C(/CCC=C(C)C)C
Standard InCHI:	InChI=1S/C29H44O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h12,14,16,32H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1
Standard InCHIKey:	LNOVHERIIMJMDG-XZXLULOTSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7331

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	74
0.1-0.2	694
0.2-0.3	4577
0.3-0.4	10882
0.4-0.5	7332
0.5-0.6	4807
0.6-0.7	2187
0.7-0.8	331
0.8-0.85	3
0.85-0.9	1
0.9-0.95	1
0.95-1	1

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	0.9531	NPC469914
High Similarity	0.9206	NPC61473
High Similarity	0.8594	NPC477707
Intermediate Similarity	0.8088	NPC278895
Intermediate Similarity	0.803	NPC477830
Intermediate Similarity	0.8028	NPC300940
Intermediate Similarity	0.7973	NPC275494
Intermediate Similarity	0.7973	NPC471409
Intermediate Similarity	0.7941	NPC197089
Intermediate Similarity	0.791	NPC7029
Intermediate Similarity	0.7887	NPC84790
Intermediate Similarity	0.7887	NPC469737
Intermediate Similarity	0.7808	NPC474011
Intermediate Similarity	0.7808	NPC251435
Intermediate Similarity	0.7794	NPC474329
Intermediate Similarity	0.7794	NPC474304
Intermediate Similarity	0.7778	NPC247586
Intermediate Similarity	0.7761	NPC53109
Intermediate Similarity	0.7761	NPC143168
Intermediate Similarity	0.7733	NPC231739
Intermediate Similarity	0.7714	NPC476614
Intermediate Similarity	0.7703	NPC7629
Intermediate Similarity	0.7703	NPC186554
Intermediate Similarity	0.7703	NPC151622
Intermediate Similarity	0.7703	NPC469646
Intermediate Similarity	0.7703	NPC76966
Intermediate Similarity	0.7703	NPC180886
Intermediate Similarity	0.7703	NPC472305
Intermediate Similarity	0.7681	NPC137163
Intermediate Similarity	0.7662	NPC44963
Intermediate Similarity	0.7662	NPC189237
Intermediate Similarity	0.7662	NPC472684
Intermediate Similarity	0.7639	NPC144627
Intermediate Similarity	0.7606	NPC250928
Intermediate Similarity	0.7606	NPC10758
Intermediate Similarity	0.76	NPC34110
Intermediate Similarity	0.76	NPC266193
Intermediate Similarity	0.76	NPC165711
Intermediate Similarity	0.76	NPC257666
Intermediate Similarity	0.76	NPC471061
Intermediate Similarity	0.7595	NPC251170
Intermediate Similarity	0.7595	NPC476412
Intermediate Similarity	0.7576	NPC274927
Intermediate Similarity	0.7576	NPC106851
Intermediate Similarity	0.7568	NPC114236
Intermediate Similarity	0.7532	NPC2482
Intermediate Similarity	0.7532	NPC476809
Intermediate Similarity	0.75	NPC207772
Intermediate Similarity	0.75	NPC94743
Intermediate Similarity	0.75	NPC291062
Intermediate Similarity	0.75	NPC62336
Intermediate Similarity	0.75	NPC74410
Intermediate Similarity	0.75	NPC475994
Intermediate Similarity	0.75	NPC189485
Intermediate Similarity	0.7468	NPC64600
Intermediate Similarity	0.7467	NPC470525
Intermediate Similarity	0.7467	NPC263582
Intermediate Similarity	0.7465	NPC477452
Intermediate Similarity	0.7465	NPC125578
Intermediate Similarity	0.7465	NPC263382
Intermediate Similarity	0.7465	NPC146376
Intermediate Similarity	0.7436	NPC278459
Intermediate Similarity	0.7436	NPC275766
Intermediate Similarity	0.7436	NPC471898
Intermediate Similarity	0.7436	NPC477372
Intermediate Similarity	0.7436	NPC473217
Intermediate Similarity	0.7436	NPC119229
Intermediate Similarity	0.7432	NPC160540
Intermediate Similarity	0.7403	NPC469617
Intermediate Similarity	0.7403	NPC471890
Intermediate Similarity	0.7403	NPC84185
Intermediate Similarity	0.7403	NPC66677
Intermediate Similarity	0.7397	NPC288667
Intermediate Similarity	0.7397	NPC160817
Intermediate Similarity	0.7391	NPC234767
Intermediate Similarity	0.7391	NPC150162
Intermediate Similarity	0.7385	NPC477201
Intermediate Similarity	0.7368	NPC276769
Intermediate Similarity	0.7368	NPC197659
Intermediate Similarity	0.7368	NPC325946
Intermediate Similarity	0.7368	NPC97377
Intermediate Similarity	0.7361	NPC262673
Intermediate Similarity	0.7361	NPC67608
Intermediate Similarity	0.7361	NPC261398
Intermediate Similarity	0.7361	NPC477449
Intermediate Similarity	0.7361	NPC477448
Intermediate Similarity	0.7353	NPC125312
Intermediate Similarity	0.7353	NPC174560
Intermediate Similarity	0.7349	NPC472973
Intermediate Similarity	0.7342	NPC302661
Intermediate Similarity	0.7342	NPC320514
Intermediate Similarity	0.7342	NPC238991
Intermediate Similarity	0.7342	NPC193347
Intermediate Similarity	0.7333	NPC472256
Intermediate Similarity	0.7333	NPC77501
Intermediate Similarity	0.7324	NPC96962
Intermediate Similarity	0.7324	NPC243272
Intermediate Similarity	0.7317	NPC476409
Intermediate Similarity	0.7313	NPC278202
Intermediate Similarity	0.7308	NPC470946
Intermediate Similarity	0.7308	NPC108955
Intermediate Similarity	0.7308	NPC472948
Intermediate Similarity	0.7308	NPC470947
Intermediate Similarity	0.7308	NPC103634
Intermediate Similarity	0.7308	NPC233377
Intermediate Similarity	0.7308	NPC164218
Intermediate Similarity	0.7308	NPC26139
Intermediate Similarity	0.7308	NPC470945
Intermediate Similarity	0.7308	NPC30675
Intermediate Similarity	0.7286	NPC98897
Intermediate Similarity	0.7284	NPC469948
Intermediate Similarity	0.7273	NPC478246
Intermediate Similarity	0.7273	NPC478122
Intermediate Similarity	0.7273	NPC478247
Intermediate Similarity	0.7273	NPC179028
Intermediate Similarity	0.7273	NPC321514
Intermediate Similarity	0.7273	NPC19443
Intermediate Similarity	0.7273	NPC80088
Intermediate Similarity	0.7273	NPC253561
Intermediate Similarity	0.726	NPC477455
Intermediate Similarity	0.726	NPC173321
Intermediate Similarity	0.7258	NPC32351
Intermediate Similarity	0.725	NPC476082
Intermediate Similarity	0.725	NPC278648
Intermediate Similarity	0.725	NPC53733
Intermediate Similarity	0.725	NPC477786
Intermediate Similarity	0.725	NPC477784
Intermediate Similarity	0.725	NPC477785
Intermediate Similarity	0.725	NPC102197
Intermediate Similarity	0.7237	NPC110725
Intermediate Similarity	0.7237	NPC239758
Intermediate Similarity	0.7237	NPC477708
Intermediate Similarity	0.7237	NPC271070
Intermediate Similarity	0.7231	NPC275472
Intermediate Similarity	0.7215	NPC116797
Intermediate Similarity	0.7215	NPC470298
Intermediate Similarity	0.7215	NPC478262
Intermediate Similarity	0.7215	NPC225515
Intermediate Similarity	0.7215	NPC121984
Intermediate Similarity	0.7215	NPC226068
Intermediate Similarity	0.7215	NPC474353
Intermediate Similarity	0.7215	NPC55869
Intermediate Similarity	0.7215	NPC136150
Intermediate Similarity	0.7206	NPC40206
Intermediate Similarity	0.7206	NPC235242
Intermediate Similarity	0.7206	NPC251042
Intermediate Similarity	0.7206	NPC174447
Intermediate Similarity	0.7206	NPC122521
Intermediate Similarity	0.72	NPC215050
Intermediate Similarity	0.72	NPC264178
Intermediate Similarity	0.72	NPC7382
Intermediate Similarity	0.72	NPC470299
Intermediate Similarity	0.7195	NPC183736
Intermediate Similarity	0.7188	NPC268564
Intermediate Similarity	0.7188	NPC474141
Intermediate Similarity	0.7183	NPC308294
Intermediate Similarity	0.7183	NPC322035
Intermediate Similarity	0.7183	NPC16119
Intermediate Similarity	0.7183	NPC100719
Intermediate Similarity	0.7183	NPC142423
Intermediate Similarity	0.7183	NPC166791
Intermediate Similarity	0.7179	NPC82488
Intermediate Similarity	0.7179	NPC215843
Intermediate Similarity	0.7179	NPC308545
Intermediate Similarity	0.7179	NPC477371
Intermediate Similarity	0.7179	NPC136033
Intermediate Similarity	0.7179	NPC308038
Intermediate Similarity	0.7179	NPC231431
Intermediate Similarity	0.7179	NPC471740
Intermediate Similarity	0.7176	NPC146852
Intermediate Similarity	0.7176	NPC472975
Intermediate Similarity	0.7176	NPC472978
Intermediate Similarity	0.7164	NPC320421
Intermediate Similarity	0.7162	NPC29328
Intermediate Similarity	0.716	NPC96095
Intermediate Similarity	0.716	NPC473246
Intermediate Similarity	0.716	NPC40687
Intermediate Similarity	0.716	NPC85774
Intermediate Similarity	0.716	NPC9868
Intermediate Similarity	0.716	NPC230527
Intermediate Similarity	0.716	NPC214043
Intermediate Similarity	0.716	NPC7927
Intermediate Similarity	0.716	NPC144258
Intermediate Similarity	0.7143	NPC34622
Intermediate Similarity	0.7143	NPC477458
Intermediate Similarity	0.7143	NPC266124
Intermediate Similarity	0.7143	NPC240170
Intermediate Similarity	0.7143	NPC123912
Intermediate Similarity	0.7143	NPC120776
Intermediate Similarity	0.7143	NPC4638
Intermediate Similarity	0.7143	NPC86319
Intermediate Similarity	0.7143	NPC474400
Intermediate Similarity	0.7143	NPC275740
Intermediate Similarity	0.7125	NPC133844
Intermediate Similarity	0.7125	NPC279186
Intermediate Similarity	0.7125	NPC477270
Intermediate Similarity	0.7125	NPC103486
Intermediate Similarity	0.7125	NPC256750
Intermediate Similarity	0.7125	NPC129080
Intermediate Similarity	0.7125	NPC20262

Drug Structure

NPD7331 OpenBabel08211711362D 33 33 0 0 1 0 0 0 0 0999 V2000 4.3301 11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 13.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 16 22 2 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 18 29 1 0 0 0 0 19 29 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 30 2 0 0 0 0 28 31 2 0 0 0 0 29 8 1 6 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015110
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	440.33
ALogP	6.0957
MLogP	4.32
XLogP	6.212
HDA	3
HBD	1
Rotatable Bonds	21
TPSA	54.37
RO5 Violation	2