4-(6,7-dimethylquinoxalin-2-yl)-2-hydroxyphenyl acetate

ID: ALA4539915

Chembl Id: CHEMBL4539915

PubChem CID: 129691364

Max Phase: Preclinical

Molecular Formula: C18H16N2O3

Molecular Weight: 308.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Oc1ccc(-c2cnc3cc(C)c(C)cc3n2)cc1O

Standard InChI:  InChI=1S/C18H16N2O3/c1-10-6-14-15(7-11(10)2)20-16(9-19-14)13-4-5-18(17(22)8-13)23-12(3)21/h4-9,22H,1-3H3

Standard InChI Key:  HRZBIKZMLQFWBP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4539915

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 308.34

Molecular Weight (Monoisotopic): 308.1161

AlogP: 3.54

#Rotatable Bonds: 2

Polar Surface Area: 72.31

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.80

CX Basic pKa: 2.07

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.58

Np Likeness Score: -0.18

References

1. Kaushal T, Srivastava G, Sharma A, Singh Negi A..  (2019)  An insight into medicinal chemistry of anticancer quinoxalines.,  27  (1): [PMID:30502116] [10.1016/j.bmc.2018.11.021]

Source

Source(1):

• Scientific Literature