ID: ALA4522752

Max Phase: Preclinical

Molecular Formula: C31H31FN2O4

Molecular Weight: 514.60

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C)Cc1cnc(CCc2ccc(-c3cccc(F)c3C(=O)O)cc2)n1Cc1ccc(C(=O)O)cc1

Standard InChI:  InChI=1S/C31H31FN2O4/c1-31(2,3)17-24-18-33-27(34(24)19-21-9-14-23(15-10-21)29(35)36)16-11-20-7-12-22(13-8-20)25-5-4-6-26(32)28(25)30(37)38/h4-10,12-15,18H,11,16-17,19H2,1-3H3,(H,35,36)(H,37,38)

Standard InChI Key:  XNLXDOOTASTHRA-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: 514.60

Molecular Weight (Monoisotopic): 514.2268

AlogP: 6.51

#Rotatable Bonds: 9

Polar Surface Area: 92.42

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.90

CX Basic pKa: 7.23

CX LogP: 5.58

CX LogD: 2.32

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.27

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