ID: ALA4518142

Max Phase: Preclinical

Molecular Formula: C24H29N3O2

Molecular Weight: 391.52

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(C)(C)Cc1cn(CC(=O)O)c(CCc2ccc(-c3ccccn3)cc2)n1

Standard InChI:  InChI=1S/C24H29N3O2/c1-4-24(2,3)15-20-16-27(17-23(28)29)22(26-20)13-10-18-8-11-19(12-9-18)21-7-5-6-14-25-21/h5-9,11-12,14,16H,4,10,13,15,17H2,1-3H3,(H,28,29)

Standard InChI Key:  TWQYVPPQCFDMDQ-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: 391.52

Molecular Weight (Monoisotopic): 391.2260

AlogP: 4.79

#Rotatable Bonds: 9

Polar Surface Area: 68.01

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.11

CX Basic pKa: 6.99

CX LogP: 3.33

CX LogD: 2.84

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -0.71

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