ID: ALA4464287

Max Phase: Preclinical

Molecular Formula: C27H34FN3O4S

Molecular Weight: 515.65

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)c1c(F)cccc1-c1ccc(CCc2ncc(CC(C)(C)C)n2CCNS(C)(=O)=O)cc1

Standard InChI:  InChI=1S/C27H34FN3O4S/c1-27(2,3)17-21-18-29-24(31(21)16-15-30-36(5,33)34)14-11-19-9-12-20(13-10-19)22-7-6-8-23(28)25(22)26(32)35-4/h6-10,12-13,18,30H,11,14-17H2,1-5H3

Standard InChI Key:  ZWRCRQVQVRFDOL-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: 515.65

Molecular Weight (Monoisotopic): 515.2254

AlogP: 4.40

#Rotatable Bonds: 10

Polar Surface Area: 90.29

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.12

CX Basic pKa: 7.52

CX LogP: 4.54

CX LogD: 4.23

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -1.16

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