ID: ALA3125161

Max Phase: Preclinical

Molecular Formula: C30H25FN4O4S

Molecular Weight: 556.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@]1(c2nc3ccccc3s2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1

Standard InChI:  InChI=1S/C30H25FN4O4S/c1-30(29-33-22-6-2-3-7-25(22)40-29)17-24(34-39-30)18-10-15-21-23(16-18)32-26(8-4-5-9-27(36)37)35(28(21)38)20-13-11-19(31)12-14-20/h2-3,6-7,10-16H,4-5,8-9,17H2,1H3,(H,36,37)/t30-/m0/s1

Standard InChI Key:  QKEDYULXVMFFDO-PMERELPUSA-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: 556.62

Molecular Weight (Monoisotopic): 556.1581

AlogP: 5.97

#Rotatable Bonds: 8

Polar Surface Area: 106.67

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.46

CX Basic pKa: 1.24

CX LogP: 5.98

CX LogD: 2.59

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.24

Np Likeness Score: -0.91

References

1. Xiao D, Zhu X, Yu Y, Shao N, Wu J, McCormick KD, Dhondi P, Qin J, Mazzola R, Tang H, Rao A, Siliphaivanh P, Qiu H, Yang X, Rivelli M, Garlisi CG, Eckel S, Mukhopadhyay G, Correll C, Rindgen D, Aslanian R, Palani A..  (2014)  Quality by design (QbD) of amide isosteres: 5,5-Disubstituted isoxazolines as potent CRTh2 antagonists with favorable pharmacokinetic and drug-like properties.,  24  (6): [PMID:24556380] [10.1016/j.bmcl.2014.01.043]

Source

Source(1):

• Scientific Literature