ID: ALA3781753

Max Phase: Preclinical

Molecular Formula: C15H14N2O2

Molecular Weight: 254.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC1=NC(c2cccc(Oc3ccccc3)c2)CO1

Standard InChI:  InChI=1S/C15H14N2O2/c16-15-17-14(10-18-15)11-5-4-8-13(9-11)19-12-6-2-1-3-7-12/h1-9,14H,10H2,(H2,16,17)

Standard InChI Key:  JZQCLAZEGFXKME-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: 254.29

Molecular Weight (Monoisotopic): 254.1055

AlogP: 2.86

#Rotatable Bonds: 3

Polar Surface Area: 56.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.74

CX LogP: 2.96

CX LogD: 2.88

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.92

Np Likeness Score: -0.14

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