ID: ALA4590481

Max Phase: Preclinical

Molecular Formula: C25H28N2O4

Molecular Weight: 420.51

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C)Cc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)n1CC(=O)O

Standard InChI:  InChI=1S/C25H28N2O4/c1-25(2,3)14-19-15-26-22(27(19)16-23(28)29)13-10-17-8-11-18(12-9-17)20-6-4-5-7-21(20)24(30)31/h4-9,11-12,15H,10,13-14,16H2,1-3H3,(H,28,29)(H,30,31)

Standard InChI Key:  JXGFINYBBJLOJI-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: 420.51

Molecular Weight (Monoisotopic): 420.2049

AlogP: 4.71

#Rotatable Bonds: 8

Polar Surface Area: 92.42

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.60

CX Basic pKa: 7.54

CX LogP: 3.69

CX LogD: 0.62

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.55

Np Likeness Score: -0.63

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