ID: ALA4544477

Max Phase: Preclinical

Molecular Formula: C24H28N2O2

Molecular Weight: 376.50

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)c1ccccc1-c1ccc(CCc2ncc(CC(C)(C)C)[nH]2)cc1

Standard InChI:  InChI=1S/C24H28N2O2/c1-24(2,3)15-19-16-25-22(26-19)14-11-17-9-12-18(13-10-17)20-7-5-6-8-21(20)23(27)28-4/h5-10,12-13,16H,11,14-15H2,1-4H3,(H,25,26)

Standard InChI Key:  BVROWLWFKAJGAB-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: 376.50

Molecular Weight (Monoisotopic): 376.2151

AlogP: 5.24

#Rotatable Bonds: 6

Polar Surface Area: 54.98

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.88

CX Basic pKa: 7.68

CX LogP: 5.66

CX LogD: 5.26

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.60

Np Likeness Score: -0.48

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