ID: ALA3779948

Max Phase: Preclinical

Molecular Formula: C9H9BrN2O

Molecular Weight: 241.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC1=N[C@H](c2ccc(Br)cc2)CO1

Standard InChI:  InChI=1S/C9H9BrN2O/c10-7-3-1-6(2-4-7)8-5-13-9(11)12-8/h1-4,8H,5H2,(H2,11,12)/t8-/m0/s1

Standard InChI Key:  CWSFSFQMKPGYPP-QMMMGPOBSA-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: 241.09

Molecular Weight (Monoisotopic): 239.9898

AlogP: 1.84

#Rotatable Bonds: 1

Polar Surface Area: 47.61

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.74

CX LogP: 2.23

CX LogD: 2.14

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.81

Np Likeness Score: 0.02

References

1. Galley G, Beurier A, Décoret G, Goergler A, Hutter R, Mohr S, Pähler A, Schmid P, Türck D, Unger R, Zbinden KG, Hoener MC, Norcross RD..  (2016)  Discovery and Characterization of 2-Aminooxazolines as Highly Potent, Selective, and Orally Active TAAR1 Agonists.,  7  (2): [PMID:26985297] [10.1021/acsmedchemlett.5b00449]

Source

Source(1):

• Scientific Literature