ID: ALA2385452

Max Phase: Preclinical

Molecular Formula: C24H20FN3O5S

Molecular Weight: 481.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc([18F])cc1

Standard InChI:  InChI=1S/C24H20FN3O5S/c25-17-7-5-15(6-8-17)23(29)27-18-9-11-19(12-10-18)34(32,33)28-22(24(30)31)13-16-14-26-21-4-2-1-3-20(16)21/h1-12,14,22,26,28H,13H2,(H,27,29)(H,30,31)/t22-/m1/s1/i25-1

Standard InChI Key:  QZZBJIXIULKRDH-FNTYTLGMSA-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: 481.51

Molecular Weight (Monoisotopic): 481.1108

AlogP: 3.53

#Rotatable Bonds: 8

Polar Surface Area: 128.36

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.34

CX Basic pKa:

CX LogP: 3.84

CX LogD: 0.42

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -1.20

References

1. Selivanova SV, Stellfeld T, Heinrich TK, Müller A, Krämer SD, Schubiger PA, Schibli R, Ametamey SM, Vos B, Meding J, Bauser M, Hütter J, Dinkelborg LM..  (2013)  Design, synthesis, and initial evaluation of a high affinity positron emission tomography probe for imaging matrix metalloproteinases 2 and 9.,  56  (12): [PMID:23688254] [10.1021/jm400156p]

Source

Source(1):

• Scientific Literature