ID: ALA4580739

Max Phase: Preclinical

Molecular Formula: C25H29FN2O3

Molecular Weight: 424.52

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C)Cc1cnc(CCc2ccc(-c3cccc(F)c3C(=O)O)cc2)n1CCO

Standard InChI:  InChI=1S/C25H29FN2O3/c1-25(2,3)15-19-16-27-22(28(19)13-14-29)12-9-17-7-10-18(11-8-17)20-5-4-6-21(26)23(20)24(30)31/h4-8,10-11,16,29H,9,12-15H2,1-3H3,(H,30,31)

Standard InChI Key:  OQGJWETVTYCEBZ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 424.52

Molecular Weight (Monoisotopic): 424.2162

AlogP: 4.75

#Rotatable Bonds: 8

Polar Surface Area: 75.35

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.93

CX Basic pKa: 7.25

CX LogP: 3.69

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.55

Np Likeness Score: -0.76

References

1. Kiyotsuka Y, Shimada K, Kobayashi S, Suzuki M, Akiu M, Asano M, Sogawa Y, Hara T, Konishi M, Abe-Ohya R, Izumi M, Nagai Y, Yoshida K, Abe Y, Takamori H, Takahashi H..  (2016)  Synthesis and biological evaluation of novel imidazol-1-ylacetic acid derivatives as non-brain penetrant bombesin receptor subtype-3 (BRS-3) agonists.,  26  (17): [PMID:27491709] [10.1016/j.bmcl.2016.07.056]

Source

Source(1):

• Scientific Literature