ID: ALA2253499

Max Phase: Preclinical

Molecular Formula: C16H22Cl2N2O4

Molecular Weight: 377.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@@H](CCCCNC(=O)CCCOc1ccc(Cl)cc1Cl)C(=O)O

Standard InChI:  InChI=1S/C16H22Cl2N2O4/c17-11-6-7-14(12(18)10-11)24-9-3-5-15(21)20-8-2-1-4-13(19)16(22)23/h6-7,10,13H,1-5,8-9,19H2,(H,20,21)(H,22,23)/t13-/m0/s1

Standard InChI Key:  ZQHPGZUEEVCQHM-ZDUSSCGKSA-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: 377.27

Molecular Weight (Monoisotopic): 376.0957

AlogP: 2.85

#Rotatable Bonds: 11

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: 2.24

CX Basic pKa: 9.53

CX LogP: 0.10

CX LogD: 0.09

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.51

Np Likeness Score: -0.58

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