ID: ALA4869361

Max Phase: Preclinical

Molecular Formula: C22H19FN4O4

Molecular Weight: 422.42

Molecule Type: Unknown

Representations

Canonical SMILES:  [2H]C([2H])(NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)ncn1)c1ccc(C(=O)O)cc1

Standard InChI:  InChI=1S/C22H19FN4O4/c1-13-8-15(4-7-17(13)23)11-25-21(29)19-9-18(26-12-27-19)20(28)24-10-14-2-5-16(6-3-14)22(30)31/h2-9,12H,10-11H2,1H3,(H,24,28)(H,25,29)(H,30,31)/i10D2

Standard InChI Key:  LXZKIXQSLYEDMA-KBMKNGFXSA-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: 422.42

Molecular Weight (Monoisotopic): 422.1390

AlogP: 2.48

#Rotatable Bonds: 7

Polar Surface Area: 121.28

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.07

CX Basic pKa:

CX LogP: 2.73

CX LogD: -0.39

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: -1.09

References

1. Bendele AM, Neelagiri M, Neelagiri V, Sucholeiki I..  (2021)  Development of a selective matrix metalloproteinase 13 (MMP-13) inhibitor for the treatment of Osteoarthritis.,  224  [PMID:34245949] [10.1016/j.ejmech.2021.113666]

Source

Source(1):

• Scientific Literature