ID: ALA4248369

Max Phase: Preclinical

Molecular Formula: C23H30N4O3

Molecular Weight: 410.52

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H30N4O3/c1-16(2)26-23(29)27-18-8-6-17(7-9-18)10-12-24-14-19(28)15-30-22-5-3-4-21-20(22)11-13-25-21/h3-9,11,13,16,19,24-25,28H,10,12,14-15H2,1-2H3,(H2,26,27,29)/t19-/m0/s1

Standard InChI Key:  YUWZQIAVNWRLLK-IBGZPJMESA-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: 410.52

Molecular Weight (Monoisotopic): 410.2318

AlogP: 3.27

#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: 13.65

CX Basic pKa: 9.34

CX LogP: 2.83

CX LogD: 0.91

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.33

Np Likeness Score: -1.00

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