ID: ALA4448589

Max Phase: Preclinical

Molecular Formula: C26H32FN3O4S

Molecular Weight: 501.62

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C)Cc1cnc(CCc2ccc(-c3cccc(F)c3C(=O)O)cc2)n1CCNS(C)(=O)=O

Standard InChI:  InChI=1S/C26H32FN3O4S/c1-26(2,3)16-20-17-28-23(30(20)15-14-29-35(4,33)34)13-10-18-8-11-19(12-9-18)21-6-5-7-22(27)24(21)25(31)32/h5-9,11-12,17,29H,10,13-16H2,1-4H3,(H,31,32)

Standard InChI Key:  BHBIGYHEOKJUDO-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: 501.62

Molecular Weight (Monoisotopic): 501.2098

AlogP: 4.31

#Rotatable Bonds: 10

Polar Surface Area: 101.29

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.93

CX Basic pKa: 7.52

CX LogP: 2.90

CX LogD: 2.65

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -1.12

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