ID: ALA4249769

Max Phase: Preclinical

Molecular Formula: C26H27FN4O3

Molecular Weight: 462.53

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C26H27FN4O3/c27-19-6-10-21(11-7-19)31-26(33)30-20-8-4-18(5-9-20)12-14-28-16-22(32)17-34-25-3-1-2-24-23(25)13-15-29-24/h1-11,13,15,22,28-29,32H,12,14,16-17H2,(H2,30,31,33)/t22-/m0/s1

Standard InChI Key:  WEGFYDRTTOAMDC-QFIPXVFZSA-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: 462.53

Molecular Weight (Monoisotopic): 462.2067

AlogP: 4.52

#Rotatable Bonds: 10

Polar Surface Area: 98.41

Molecular Species: BASE

HBA: 4

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.72

CX Basic pKa: 9.33

CX LogP: 4.22

CX LogD: 2.30

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.22

Np Likeness Score: -0.95

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