2-(benzyloxy)-5-(6,7-dimethylquinoxalin-2-yl)phenol

ID: ALA4535481

Chembl Id: CHEMBL4535481

PubChem CID: 85868078

Max Phase: Preclinical

Molecular Formula: C23H20N2O2

Molecular Weight: 356.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc2ncc(-c3ccc(OCc4ccccc4)c(O)c3)nc2cc1C

Standard InChI:  InChI=1S/C23H20N2O2/c1-15-10-19-20(11-16(15)2)25-21(13-24-19)18-8-9-23(22(26)12-18)27-14-17-6-4-3-5-7-17/h3-13,26H,14H2,1-2H3

Standard InChI Key:  DAIWLKSJIGCCNJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4535481

   5-(6,7-Dimethylquinoxalin-2-yl)-2-phenylmethoxyphenol

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: 356.43

Molecular Weight (Monoisotopic): 356.1525

AlogP: 5.20

#Rotatable Bonds: 4

Polar Surface Area: 55.24

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.51

CX Basic pKa: 2.08

CX LogP: 5.62

CX LogD: 5.62

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -0.53

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