ID: ALA178221

Max Phase: Preclinical

Molecular Formula: C24H25FN2O4

Molecular Weight: 424.47

Molecule Type: Small molecule

Representations

Synonyms (1): CGP-57698
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCC(CC)(CC(=O)Nc1cccc(OCc2ccc3ccc(F)cc3n2)c1)C(=O)O

Standard InChI:  InChI=1S/C24H25FN2O4/c1-3-24(4-2,23(29)30)14-22(28)27-18-6-5-7-20(13-18)31-15-19-11-9-16-8-10-17(25)12-21(16)26-19/h5-13H,3-4,14-15H2,1-2H3,(H,27,28)(H,29,30)

Standard InChI Key:  BFNAFTJCDGWFMQ-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: 424.47

Molecular Weight (Monoisotopic): 424.1798

AlogP: 5.17

#Rotatable Bonds: 9

Polar Surface Area: 88.52

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.07

CX Basic pKa: 2.59

CX LogP: 4.79

CX LogD: 1.84

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -1.41

References

1. von Sprecher A, Gerspacher M, Beck A, Kimmel S, Wiestner H, Anderson GP, Niederhauser U, Subramanian N, Bray MA..  (1998)  Synthesis and SAR of a novel, potent and structurally simple LTD4 antagonist of the quinoline class.,  8  (8): [PMID:9871521] [10.1016/s0960-894x(98)00137-1]

Source

Source(1):

• Scientific Literature