ID: ALA4064834

Max Phase: Preclinical

Molecular Formula: C12H17ClN2O5

Molecular Weight: 183.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc2oc(=O)[nH]c2cc1Cl.NC(CO)(CO)CO

Standard InChI:  InChI=1S/C8H6ClNO2.C4H11NO3/c1-4-2-7-6(3-5(4)9)10-8(11)12-7;5-4(1-6,2-7)3-8/h2-3H,1H3,(H,10,11);6-8H,1-3,5H2

Standard InChI Key:  JXOGSMSAIVQXAH-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: 183.59

Molecular Weight (Monoisotopic): 183.0087

AlogP: 2.08

#Rotatable Bonds: 0

Polar Surface Area: 46.00

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.50

CX Basic pKa:

CX LogP: 2.45

CX LogD: 2.45

Aromatic Rings: 2

Heavy Atoms: 12

QED Weighted: 0.68

Np Likeness Score: -0.99

References

1. Liddle J, Beaufils B, Binnie M, Bouillot A, Denis AA, Hann MM, Haslam CP, Holmes DS, Hutchinson JP, Kranz M, McBride A, Mirguet O, Mole DJ, Mowat CG, Pal S, Rowland P, Trottet L, Uings IJ, Walker AL, Webster SP..  (2017)  The discovery of potent and selective kynurenine 3-monooxygenase inhibitors for the treatment of acute pancreatitis.,  27  (9): [PMID:28336141] [10.1016/j.bmcl.2017.02.078]

Source

Source(1):

• Scientific Literature