2,3,5-Trimethyl-6-pyridin-3-ylmethyl-[1,4]benzoquinone

ID: ALA82479

Chembl Id: CHEMBL82479

Max Phase: Preclinical

Molecular Formula: C15H15NO2

Molecular Weight: 241.29

Molecule Type: Small molecule

Names and Identifiers

Synonyms: CV-6504

Canonical SMILES:  CC1=C(C)C(=O)C(Cc2cccnc2)=C(C)C1=O

Standard InChI:  InChI=1S/C15H15NO2/c1-9-10(2)15(18)13(11(3)14(9)17)7-12-5-4-6-16-8-12/h4-6,8H,7H2,1-3H3

Standard InChI Key:  IPGAFOVEIIWXFR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA82479

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 241.29

Molecular Weight (Monoisotopic): 241.1103

AlogP: 2.43

#Rotatable Bonds: 2

Polar Surface Area: 47.03

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.90

CX LogP: 2.97

CX LogD: 2.97

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.75

Np Likeness Score: 0.41

References

1. Simpson J, Forrester R, Tisdale MJ, Billington DC, Rathbone DL..  (2003)  Effect of catechol derivatives on cell growth and lipoxygenase activity.,  13  (15): [PMID:12852938] [10.1016/s0960-894x(03)00528-6]

2. Musser JH, Kreft AF..  (1992)  5-lipoxygenase: properties, pharmacology, and the quinolinyl(bridged)aryl class of inhibitors.,  35  (14): [PMID:1635053] [10.1021/jm00092a001]

3. Ohkawa S, Terao S, Terashita Z, Shibouta Y, Nishikawa K..  (1991)  Dual inhibitors of thromboxane A2 synthase and 5-lipoxygenase with scavenging activity of active oxygen species. Synthesis of a novel series of (3-pyridylmethyl)benzoquinone derivatives.,  34  (1): [PMID:1992126] [10.1021/jm00105a042]

Source

Source(1):

• Scientific Literature