ID: ALA4244123

Max Phase: Preclinical

Molecular Formula: C28H32N4O3

Molecular Weight: 472.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCCc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1

Standard InChI:  InChI=1S/C28H32N4O3/c33-24(20-35-27-8-4-7-26-25(27)15-18-30-26)19-29-16-13-22-9-11-23(12-10-22)32-28(34)31-17-14-21-5-2-1-3-6-21/h1-12,15,18,24,29-30,33H,13-14,16-17,19-20H2,(H2,31,32,34)/t24-/m0/s1

Standard InChI Key:  AUJJTGGBJDFHAC-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: 472.59

Molecular Weight (Monoisotopic): 472.2474

AlogP: 4.10

#Rotatable Bonds: 12

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: 13.67

CX Basic pKa: 9.34

CX LogP: 4.07

CX LogD: 2.15

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.20

Np Likeness Score: -0.85

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