ID: ALA2253493

Max Phase: Preclinical

Molecular Formula: C14H20N2O4

Molecular Weight: 280.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@@H](CCCCNC(=O)COc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C14H20N2O4/c15-12(14(18)19)8-4-5-9-16-13(17)10-20-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H,16,17)(H,18,19)/t12-/m0/s1

Standard InChI Key:  JUOOMFDZARQNIN-LBPRGKRZSA-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: 280.32

Molecular Weight (Monoisotopic): 280.1423

AlogP: 0.76

#Rotatable Bonds: 9

Polar Surface Area: 101.65

Molecular Species: ZWITTERION

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.15

CX Basic pKa: 9.53

CX LogP: -1.64

CX LogD: -1.64

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.58

Np Likeness Score: -0.45

References

1. Chollet JF, Delétage C, Faucher M, Miginiac L, Bonnemain JL..  (1997)  Synthesis and structure-activity relationships of some pesticides with an alpha-amino acid function.,  1336  (2): [PMID:9305806] [10.1016/s0304-4165(97)00041-x]

Source

Source(1):

• Scientific Literature