ID: ALA4245968

Max Phase: Preclinical

Molecular Formula: C27H32N2O3

Molecular Weight: 432.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1ccccc1OC[C@@H](O)CNCCc1ccc(NC(=O)Cc2ccccc2)cc1

Standard InChI:  InChI=1S/C27H32N2O3/c1-2-23-10-6-7-11-26(23)32-20-25(30)19-28-17-16-21-12-14-24(15-13-21)29-27(31)18-22-8-4-3-5-9-22/h3-15,25,28,30H,2,16-20H2,1H3,(H,29,31)/t25-/m0/s1

Standard InChI Key:  RGIYWDBMCXOBNF-VWLOTQADSA-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: 432.56

Molecular Weight (Monoisotopic): 432.2413

AlogP: 4.00

#Rotatable Bonds: 12

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: 13.85

CX Basic pKa: 9.34

CX LogP: 4.86

CX LogD: 2.94

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -0.99

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