SID26749888

ID: ALA1591080

Chembl Id: CHEMBL1591080

PubChem CID: 4119

Max Phase: Preclinical

Molecular Formula: C17H14O3

Molecular Weight: 266.30

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Methoxyvone | methoxyvone|Spectrum_000014|7-methoxy-5-methyl-2-phenylchromen-4-one|Spectrum2_000056|Spectrum3_001778|Spectrum4_000130|Spectrum5_000894|BSPBio_003275|KBioGR_000520|KBioSS_000354|DivK1c_000643|SPECTRUM1400666|SPBio_000211|SCHEMBL3409370|CHEMBL1591080|HMS502A05|KBio1_000643|KBio2_000354|KBio2_002922|KBio2_005490|KBio3_002776|CHEBI:114181|JETSDIPTVSZMLI-UHFFFAOYSA-N|NINDS_000643|CCG-39990|7-methoxy-5-methyl-2-phenyl-chromone|IDI1_000643|NCGC00095871-01|NCGC00095871-02|NCGC00178171-01Show More⌵

Canonical SMILES:  COc1cc(C)c2c(=O)cc(-c3ccccc3)oc2c1

Standard InChI:  InChI=1S/C17H14O3/c1-11-8-13(19-2)9-16-17(11)14(18)10-15(20-16)12-6-4-3-5-7-12/h3-10H,1-2H3

Standard InChI Key:  JETSDIPTVSZMLI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1591080

   METHOXYVONE

Molecule Features

Natural Product: Yes

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: 266.30

Molecular Weight (Monoisotopic): 266.0943

AlogP: 3.78

#Rotatable Bonds: 2

Polar Surface Area: 39.44

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.71

Np Likeness Score: 0.46

References

1. PubChem BioAssay data set, 

2. Brickelmaier M, Lugovskoy A, Kartikeyan R, Reviriego-Mendoza MM, Allaire N, Simon K, Frisque RJ, Gorelik L..  (2009)  Identification and characterization of mefloquine efficacy against JC virus in vitro.,  53  (5): [PMID:19258267] [10.1128/aac.01614-08]

3. De Bruyn T, van Westen GJ, Ijzerman AP, Stieger B, de Witte P, Augustijns PF, Annaert PP..  (2013)  Structure-based identification of OATP1B1/3 inhibitors.,  83  (6): [PMID:23571415] [10.1124/mol.112.084152]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays