ID: ALA4248093

Max Phase: Preclinical

Molecular Formula: C25H30N2O4S

Molecular Weight: 454.59

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C25H30N2O4S/c1-2-21-8-6-7-11-25(21)31-19-23(28)18-26-17-16-20-12-14-22(15-13-20)27-32(29,30)24-9-4-3-5-10-24/h3-15,23,26-28H,2,16-19H2,1H3/t23-/m0/s1

Standard InChI Key:  LQEFSEHVLBMJEI-QHCPKHFHSA-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: 454.59

Molecular Weight (Monoisotopic): 454.1926

AlogP: 3.62

#Rotatable Bonds: 12

Polar Surface Area: 87.66

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.99

CX Basic pKa: 9.35

CX LogP: 3.32

CX LogD: 2.68

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: -1.11

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