ID: ALA2087416

Max Phase: Preclinical

Molecular Formula: C22H26F2N4O4S

Molecular Weight: 480.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(Cc1ccc(C2=NCCN2)cc1)C(=O)COCCN(C)S(=O)(=O)c1c(F)cccc1F

Standard InChI:  InChI=1S/C22H26F2N4O4S/c1-27(14-16-6-8-17(9-7-16)22-25-10-11-26-22)20(29)15-32-13-12-28(2)33(30,31)21-18(23)4-3-5-19(21)24/h3-9H,10-15H2,1-2H3,(H,25,26)

Standard InChI Key:  XKGXBHHGZZKDSZ-UHFFFAOYSA-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: 480.54

Molecular Weight (Monoisotopic): 480.1643

AlogP: 1.61

#Rotatable Bonds: 10

Polar Surface Area: 91.31

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.52

CX LogP: 1.36

CX LogD: -0.59

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: -1.62

References

1. Barth M, Bondoux M, Luccarini JM, Peyrou V, Dodey P, Pruneau D, Massardier C, Paquet JL..  (2012)  From bradykinin B2 receptor antagonists to orally active and selective bradykinin B1 receptor antagonists.,  55  (6): [PMID:22369198] [10.1021/jm2016057]

Source

Source(1):

• Scientific Literature