ID: ALA4448645

Max Phase: Preclinical

Molecular Formula: C21H30N2O2

Molecular Weight: 342.48

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)C(C)(C)c1ccc(CCc2ncc(CC(C)(C)C)[nH]2)cc1

Standard InChI:  InChI=1S/C21H30N2O2/c1-20(2,3)13-17-14-22-18(23-17)12-9-15-7-10-16(11-8-15)21(4,5)19(24)25-6/h7-8,10-11,14H,9,12-13H2,1-6H3,(H,22,23)

Standard InChI Key:  OHEPOEYICKVGHD-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: 342.48

Molecular Weight (Monoisotopic): 342.2307

AlogP: 4.23

#Rotatable Bonds: 6

Polar Surface Area: 54.98

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.88

CX Basic pKa: 7.68

CX LogP: 4.89

CX LogD: 4.49

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.80

Np Likeness Score: -0.54

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