ID: ALA4571277

Max Phase: Preclinical

Molecular Formula: C12H12ClNO3

Molecular Weight: 253.69

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Cc1ccc(Cl)cc1)N[C@H]1CCOC1=O

Standard InChI:  InChI=1S/C12H12ClNO3/c13-9-3-1-8(2-4-9)7-11(15)14-10-5-6-17-12(10)16/h1-4,10H,5-7H2,(H,14,15)/t10-/m0/s1

Standard InChI Key:  YSPKAYPVJABRGS-JTQLQIEISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 253.69

Molecular Weight (Monoisotopic): 253.0506

AlogP: 1.31

#Rotatable Bonds: 3

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.74

CX Basic pKa:

CX LogP: 1.36

CX LogD: 1.36

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.83

Np Likeness Score: -0.82

References

1. Chbib C..  (2020)  Impact of the structure-activity relationship of AHL analogues on quorum sensing in Gram-negative bacteria.,  28  (3): [PMID:31918952] [10.1016/j.bmc.2019.115282]

2. Ampomah-Wireko M, Luo C, Cao Y, Wang H, Nininahazwe L, Wu C..  (2021)  Chemical probe of AHL modulators on quorum sensing in Gram-Negative Bacteria and as antiproliferative agents: A review.,  226  [PMID:34626877] [10.1016/j.ejmech.2021.113864]

Source

Source(1):

• Scientific Literature