ID: ALA12990

Max Phase: Preclinical

Molecular Formula: C11H13NO

Molecular Weight: 175.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)Cc2ccccc2C=[N+]1[O-]

Standard InChI:  InChI=1S/C11H13NO/c1-11(2)7-9-5-3-4-6-10(9)8-12(11)13/h3-6,8H,7H2,1-2H3

Standard InChI Key:  QBKAFPLMDWRACW-UHFFFAOYSA-N

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

Properties

Molecular Weight: 175.23

Molecular Weight (Monoisotopic): 175.0997

AlogP: 1.95

#Rotatable Bonds: 0

Polar Surface Area: 26.07

Molecular Species: ACID

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.09

CX Basic pKa:

CX LogP: -0.76

CX LogD: 1.26

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.44

Np Likeness Score: 0.46

References

1. Bernotas RC, Thomas CE, Carr AA, Nieduzak TR, Adams G, Ohlweiler DF, Hay DA.  (1996)  Synthesis and radical scavenging activity of 3,3-dialkyl-3,4-dihydro-isoquinoline 2-oxides,  6  (10): [10.1016/0960-894X(96)00181-3]

2. Fevig TL, Bowen SM, Janowick DA, Jones BK, Munson HR, Ohlweiler DF, Thomas CE..  (1996)  Design, synthesis, and in vitro evaluation of cyclic nitrones as free radical traps for the treatment of stroke.,  39  (25): [PMID:8960559] [10.1021/jm960243v]

3. Thomas CE, Bernardelli P, Bowen SM, Chaney SF, Friedrich D, Janowick DA, Jones BK, Keeley FJ, Kehne JH, Ketteler B, Ohlweiler DF, Paquette LA, Robke DJ, Fevig TL..  (1996)  Cyclic nitrone free radical traps: isolation, identification, and synthesis of 3,3-dimethyl-3,4-dihydroisoquinolin-4-ol N-oxide, a metabolite with reduced side effects.,  39  (25): [PMID:8960560] [10.1021/jm960244n]

Source

Source(1):

• Scientific Literature