ID: ALA4250215

Max Phase: Preclinical

Molecular Formula: C26H30N2O3

Molecular Weight: 418.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1ccccc1OC[C@@H](O)CNCCc1ccc(NC(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C26H30N2O3/c1-2-21-8-6-7-11-25(21)31-19-24(29)18-27-17-16-20-12-14-23(15-13-20)28-26(30)22-9-4-3-5-10-22/h3-15,24,27,29H,2,16-19H2,1H3,(H,28,30)/t24-/m0/s1

Standard InChI Key:  WPZBJEFZMBWZJS-DEOSSOPVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 418.54

Molecular Weight (Monoisotopic): 418.2256

AlogP: 4.07

#Rotatable Bonds: 11

Polar Surface Area: 70.59

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.34

CX LogP: 4.88

CX LogD: 2.96

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -0.94

References

1. Jin J, Miao C, Wang Z, Zhang W, Zhang X, Xie X, Lu W..  (2018)  Design and synthesis of aryloxypropanolamine as β3-adrenergic receptor antagonist in cancer and lipolysis.,  150  [PMID:29574204] [10.1016/j.ejmech.2018.03.032]

Source

Source(1):

• Scientific Literature