ID: ALA4593256

Max Phase: Preclinical

Molecular Formula: C32H33FN2O4

Molecular Weight: 528.62

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)c1c(F)cccc1-c1ccc(CCc2ncc(CC(C)(C)C)n2Cc2ccc(C(=O)O)cc2)cc1

Standard InChI:  InChI=1S/C32H33FN2O4/c1-32(2,3)18-25-19-34-28(35(25)20-22-10-15-24(16-11-22)30(36)37)17-12-21-8-13-23(14-9-21)26-6-5-7-27(33)29(26)31(38)39-4/h5-11,13-16,19H,12,17-18,20H2,1-4H3,(H,36,37)

Standard InChI Key:  BJZYPBUVSRXPNY-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: 528.62

Molecular Weight (Monoisotopic): 528.2424

AlogP: 6.60

#Rotatable Bonds: 9

Polar Surface Area: 81.42

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.16

CX Basic pKa: 7.23

CX LogP: 6.09

CX LogD: 5.72

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.25

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