ID: ALA4248727

Max Phase: Preclinical

Molecular Formula: C26H31N3O2S

Molecular Weight: 449.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1ccccc1OC[C@@H](O)CNCCc1ccc(NC(=S)Nc2ccccc2)cc1

Standard InChI:  InChI=1S/C26H31N3O2S/c1-2-21-8-6-7-11-25(21)31-19-24(30)18-27-17-16-20-12-14-23(15-13-20)29-26(32)28-22-9-4-3-5-10-22/h3-15,24,27,30H,2,16-19H2,1H3,(H2,28,29,32)/t24-/m0/s1

Standard InChI Key:  SZNVFIFLGXGBJM-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: 449.62

Molecular Weight (Monoisotopic): 449.2137

AlogP: 4.63

#Rotatable Bonds: 11

Polar Surface Area: 65.55

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.74

CX Basic pKa: 9.34

CX LogP: 5.83

CX LogD: 3.90

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.25

Np Likeness Score: -1.02

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