ID: ALA2207147

Max Phase: Preclinical

Molecular Formula: C13H16N2O4

Molecular Weight: 264.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O

Standard InChI:  InChI=1S/C13H16N2O4/c1-9(16)15-11(13(19)14-8-12(17)18)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,19)(H,15,16)(H,17,18)/t11-/m0/s1

Standard InChI Key:  XCPSYFXODSNYLB-NSHDSACASA-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: 264.28

Molecular Weight (Monoisotopic): 264.1110

AlogP: -0.07

#Rotatable Bonds: 6

Polar Surface Area: 95.50

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.90

CX Basic pKa:

CX LogP: -0.21

CX LogD: -3.42

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.67

Np Likeness Score: -0.16

References

1. Morris KM, Cao F, Onagi H, Altamore TM, Gamble AB, Easton CJ..  (2012)  Prohormone-substrate peptide sequence recognition by peptidylglycine α-amidating monooxygenase and its reflection in increased glycolate inhibitor potency.,  22  (23): [PMID:23084901] [10.1016/j.bmcl.2012.10.004]

2. Cao F, Gamble AB, Kim H, Onagi H, Gresser MJ, Kerr J, Easton CJ.  (2011)  Potent and selective inhibitors of human peptidylglycine -amidating monooxygenase,  2  (8): [10.1039/C1MD00079A]

Source

Source(1):

• Scientific Literature