ID: ALA2049095

Max Phase: Preclinical

Molecular Formula: C10H9F3N2O2

Molecular Weight: 246.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@H]1Cc2cc(C(F)(F)F)ccc2N(O)C1=O

Standard InChI:  InChI=1S/C10H9F3N2O2/c11-10(12,13)6-1-2-8-5(3-6)4-7(14)9(16)15(8)17/h1-3,7,17H,4,14H2/t7-/m0/s1

Standard InChI Key:  RZRMGHCWYNGFIN-ZETCQYMHSA-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: 246.19

Molecular Weight (Monoisotopic): 246.0616

AlogP: 1.31

#Rotatable Bonds: 0

Polar Surface Area: 66.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.41

CX Basic pKa: 7.34

CX LogP: 0.69

CX LogD: 0.60

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.68

Np Likeness Score: -0.26

References

1. Dounay AB, Anderson M, Bechle BM, Campbell BM, Claffey MM, Evdokimov A, Evrard E, Fonseca KR, Gan X, Ghosh S, Hayward MM, Horner W, Kim JY, McAllister LA, Pandit J, Paradis V, Parikh VD, Reese MR, Rong S, Salafia MA, Schuyten K, Strick CA, Tuttle JB, Valentine J, Wang H, Zawadzke LE, Verhoest PR..  (2012)  Discovery of Brain-Penetrant, Irreversible Kynurenine Aminotransferase II Inhibitors for Schizophrenia.,  3  (3): [PMID:24900455] [10.1021/ml200204m]

Source

Source(1):

• Scientific Literature