ID: ALA4244929

Max Phase: Preclinical

Molecular Formula: C28H33N3O4

Molecular Weight: 475.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)NCc1cccc(OC[C@@H](O)CNCCc2ccc(NC(=O)Cc3ccccc3)cc2)c1

Standard InChI:  InChI=1S/C28H33N3O4/c1-21(32)30-18-24-8-5-9-27(16-24)35-20-26(33)19-29-15-14-22-10-12-25(13-11-22)31-28(34)17-23-6-3-2-4-7-23/h2-13,16,26,29,33H,14-15,17-20H2,1H3,(H,30,32)(H,31,34)/t26-/m0/s1

Standard InChI Key:  OEUJCONLPXXQSV-SANMLTNESA-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: 475.59

Molecular Weight (Monoisotopic): 475.2471

AlogP: 3.08

#Rotatable Bonds: 13

Polar Surface Area: 99.69

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.84

CX Basic pKa: 9.34

CX LogP: 2.85

CX LogD: 0.93

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.28

Np Likeness Score: -1.09

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