ID: ALA4557722

Max Phase: Preclinical

Molecular Formula: C32H35FN2O4

Molecular Weight: 530.64

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)c1c(F)cccc1-c1ccc(CCc2ncc(CC(C)(C)C)n2CCOc2cccc(O)c2)cc1

Standard InChI:  InChI=1S/C32H35FN2O4/c1-32(2,3)20-24-21-34-29(35(24)17-18-39-26-8-5-7-25(36)19-26)16-13-22-11-14-23(15-12-22)27-9-6-10-28(33)30(27)31(37)38-4/h5-12,14-15,19,21,36H,13,16-18,20H2,1-4H3

Standard InChI Key:  XLBWPNVCDZGWTN-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: 530.64

Molecular Weight (Monoisotopic): 530.2581

AlogP: 6.63

#Rotatable Bonds: 10

Polar Surface Area: 73.58

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.49

CX Basic pKa: 7.25

CX LogP: 7.37

CX LogD: 7.16

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: -0.76

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