ID: ALA2253496

Max Phase: Preclinical

Molecular Formula: C15H21ClN2O4

Molecular Weight: 328.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(Cl)ccc1OCC(=O)NCCCC[C@H](N)C(=O)O

Standard InChI:  InChI=1S/C15H21ClN2O4/c1-10-8-11(16)5-6-13(10)22-9-14(19)18-7-3-2-4-12(17)15(20)21/h5-6,8,12H,2-4,7,9,17H2,1H3,(H,18,19)(H,20,21)/t12-/m0/s1

Standard InChI Key:  GPNCUIWVQHORNG-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: 328.80

Molecular Weight (Monoisotopic): 328.1190

AlogP: 1.73

#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: -0.52

CX LogD: -0.52

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.60

Np Likeness Score: -0.78

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