ID: ALA4461212

Max Phase: Preclinical

Molecular Formula: C27H31FN2O4

Molecular Weight: 466.55

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)c1c(F)cccc1-c1ccc(CCc2ncc(CC(C)(C)C)n2CCC(=O)O)cc1

Standard InChI:  InChI=1S/C27H31FN2O4/c1-27(2,3)16-20-17-29-23(30(20)15-14-24(31)32)13-10-18-8-11-19(12-9-18)21-6-5-7-22(28)25(21)26(33)34-4/h5-9,11-12,17H,10,13-16H2,1-4H3,(H,31,32)

Standard InChI Key:  HAILRGHMXHIZSJ-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: 466.55

Molecular Weight (Monoisotopic): 466.2268

AlogP: 5.32

#Rotatable Bonds: 9

Polar Surface Area: 81.42

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.53

CX Basic pKa: 7.53

CX LogP: 4.44

CX LogD: 4.21

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -0.77

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