ID: ALA221758

Max Phase: Preclinical

Molecular Formula: C27H24FN5O

Molecular Weight: 453.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](c1ccccc1)c1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)O)ccn23)n1

Standard InChI:  InChI=1S/C27H24FN5O/c1-18(20-6-4-3-5-7-20)27-29-14-12-23(30-27)26-25(21-8-10-22(28)11-9-21)31-24-16-19(17-32(2)34)13-15-33(24)26/h3-16,18,34H,17H2,1-2H3/t18-/m0/s1

Standard InChI Key:  LLTBQNHBQIAVQZ-SFHVURJKSA-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: 453.52

Molecular Weight (Monoisotopic): 453.1965

AlogP: 5.57

#Rotatable Bonds: 6

Polar Surface Area: 66.55

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.28

CX LogP: 5.09

CX LogD: 5.09

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -1.10

References

1. Feng D, Fisher M, Liang GB, Qian X, Brown C, Gurnett A, Leavitt PS, Liberator PA, Mathew J, Misura A, Samaras S, Tamas T, Schmatz DM, Wyvratt M, Biftu T..  (2006)  Synthesis and SAR of 2-(4-fluorophenyl)-3-pyrimidin-4-ylimidazo[1,2-a]pyridine derivatives as anticoccidial agents.,  16  (23): [PMID:17000105] [10.1016/j.bmcl.2006.08.127]

Source

Source(1):

• Scientific Literature