ID: ALA139745

Max Phase: Preclinical

Molecular Formula: C18H25N3O5

Molecular Weight: 363.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc2[nH]c(=O)c(=O)n(C[C@H](CO)NC(=O)OC(C)(C)C)c2cc1C

Standard InChI:  InChI=1S/C18H25N3O5/c1-10-6-13-14(7-11(10)2)21(16(24)15(23)20-13)8-12(9-22)19-17(25)26-18(3,4)5/h6-7,12,22H,8-9H2,1-5H3,(H,19,25)(H,20,23)/t12-/m1/s1

Standard InChI Key:  XMZLBTNLIWJWOT-GFCCVEGCSA-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: 363.41

Molecular Weight (Monoisotopic): 363.1794

AlogP: 1.19

#Rotatable Bonds: 4

Polar Surface Area: 113.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.61

CX Basic pKa:

CX LogP: 1.59

CX LogD: 1.59

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -0.65

References

1. Sun G, Uretsky NJ, Wallace LJ, Shams G, Weinstein DM, Miller DD..  (1996)  Synthesis of chiral 1-(2'-amino-2'-carboxyethyl)-1,4-dihydro-6,7-quinoxaline-2,3-diones: alpha-amino-3-hydroxy-5-methyl-4-isoxazolepropionate receptor agonists and antagonists.,  39  (22): [PMID:8893837] [10.1021/jm950632+]

Source

Source(1):

• Scientific Literature