4-(4-(methylamino)imidazo[1,2-a]quinoxalin-1-yl)benzene-1,2-diol

ID: ALA4781226

Chembl Id: CHEMBL4781226

PubChem CID: 137051928

Max Phase: Preclinical

Molecular Formula: C17H14N4O2

Molecular Weight: 306.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNc1nc2ccccc2n2c(-c3ccc(O)c(O)c3)cnc12

Standard InChI:  InChI=1S/C17H14N4O2/c1-18-16-17-19-9-13(10-6-7-14(22)15(23)8-10)21(17)12-5-3-2-4-11(12)20-16/h2-9,22-23H,1H3,(H,18,20)

Standard InChI Key:  KOBYYHFBTUBHRR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4781226

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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: 306.33

Molecular Weight (Monoisotopic): 306.1117

AlogP: 3.00

#Rotatable Bonds: 2

Polar Surface Area: 82.68

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.05

CX Basic pKa: 3.65

CX LogP: 1.97

CX LogD: 1.96

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.50

Np Likeness Score: -0.67

References

1. Patinote C,Deleuze-Masquéfa C,Kaddour KH,Vincent LA,Larive R,Zghaib Z,Guichou JF,Assaf MD,Cuq P,Bonnet PA.  (2021)  Imidazo[1,2-a]quinoxalines for melanoma treatment with original mechanism of action.,  212  [PMID:33309473] [10.1016/j.ejmech.2020.113031]

Source

Source(1):

• Scientific Literature