ID: ALA2253494

Max Phase: Preclinical

Molecular Formula: C14H19ClN2O4

Molecular Weight: 314.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@@H](CCCCNC(=O)COc1ccc(Cl)cc1)C(=O)O

Standard InChI:  InChI=1S/C14H19ClN2O4/c15-10-4-6-11(7-5-10)21-9-13(18)17-8-2-1-3-12(16)14(19)20/h4-7,12H,1-3,8-9,16H2,(H,17,18)(H,19,20)/t12-/m0/s1

Standard InChI Key:  SNGTUMSSFAKMJS-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: 314.77

Molecular Weight (Monoisotopic): 314.1033

AlogP: 1.42

#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: -1.03

CX LogD: -1.04

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.60

Np Likeness Score: -0.65

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