ID: ALA4245391

Max Phase: Preclinical

Molecular Formula: C25H27N3O4S

Molecular Weight: 465.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1)c1ccccc1

Standard InChI:  InChI=1S/C25H27N3O4S/c29-21(18-32-25-8-4-7-24-23(25)14-16-27-24)17-26-15-13-19-9-11-20(12-10-19)28-33(30,31)22-5-2-1-3-6-22/h1-12,14,16,21,26-29H,13,15,17-18H2/t21-/m0/s1

Standard InChI Key:  OSUVGJBUNJTORF-NRFANRHFSA-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: 465.58

Molecular Weight (Monoisotopic): 465.1722

AlogP: 3.54

#Rotatable Bonds: 11

Polar Surface Area: 103.45

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.99

CX Basic pKa: 9.35

CX LogP: 2.46

CX LogD: 1.82

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.25

Np Likeness Score: -0.97

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