ID: ALA4588649

Max Phase: Preclinical

Molecular Formula: C22H22ClN3O3

Molecular Weight: 411.89

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cccc(Cc2cc(C)nn(C(C)C(=O)Nc3ccc(Cl)cc3)c2=O)c1

Standard InChI:  InChI=1S/C22H22ClN3O3/c1-14-11-17(12-16-5-4-6-20(13-16)29-3)22(28)26(25-14)15(2)21(27)24-19-9-7-18(23)8-10-19/h4-11,13,15H,12H2,1-3H3,(H,24,27)

Standard InChI Key:  JQMCPEBDJPMQGI-UHFFFAOYSA-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: 411.89

Molecular Weight (Monoisotopic): 411.1350

AlogP: 4.00

#Rotatable Bonds: 6

Polar Surface Area: 73.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.53

CX Basic pKa:

CX LogP: 3.83

CX LogD: 3.83

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.66

Np Likeness Score: -1.49

References

1. Deora GS, Qin CX, Vecchio EA, Debono AJ, Priebbenow DL, Brady RM, Beveridge J, Teguh SC, Deo M, May LT, Krippner G, Ritchie RH, Baell JB..  (2019)  Substituted Pyridazin-3(2 H)-ones as Highly Potent and Biased Formyl Peptide Receptor Agonists.,  62  (10): [PMID:31038950] [10.1021/acs.jmedchem.8b01912]

2. Maciuszek M, Cacace A, Brennan E, Godson C, Chapman TM..  (2021)  Recent advances in the design and development of formyl peptide receptor 2 (FPR2/ALX) agonists as pro-resolving agents with diverse therapeutic potential.,  213  [PMID:33486199] [10.1016/j.ejmech.2021.113167]

Source

Source(1):

• Scientific Literature