ID: ALA5191421

Max Phase: Preclinical

Molecular Formula: C15H18ClNO3

Molecular Weight: 295.77

Representations

Canonical SMILES:  CC(C)CNC1=C(Cl)C(=O)OC1OCc1ccccc1

Standard InChI:  InChI=1S/C15H18ClNO3/c1-10(2)8-17-13-12(16)14(18)20-15(13)19-9-11-6-4-3-5-7-11/h3-7,10,15,17H,8-9H2,1-2H3

Standard InChI Key:  RTHWHVWPCCJFIS-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 295.77

Molecular Weight (Monoisotopic): 295.0975

AlogP: 2.78

#Rotatable Bonds: 6

Polar Surface Area: 47.56

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.20

CX Basic pKa:

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.82

Np Likeness Score: 0.03

References

1. Silva JG, de Miranda AS, Ismail FMD, Barbosa LCA..  (2022)  Synthesis and medicinal chemistry of tetronamides: Promising agrochemicals and antitumoral compounds.,  67  [PMID:35598527] [10.1016/j.bmc.2022.116815]

Source

Source(1):

• Scientific Literature