ID: ALA4251063

Max Phase: Preclinical

Molecular Formula: C26H34N4O3

Molecular Weight: 450.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1)NC1CCCCC1

Standard InChI:  InChI=1S/C26H34N4O3/c31-22(18-33-25-8-4-7-24-23(25)14-16-28-24)17-27-15-13-19-9-11-21(12-10-19)30-26(32)29-20-5-2-1-3-6-20/h4,7-12,14,16,20,22,27-28,31H,1-3,5-6,13,15,17-18H2,(H2,29,30,32)/t22-/m0/s1

Standard InChI Key:  YUEUHCXDPJPPIF-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: 450.58

Molecular Weight (Monoisotopic): 450.2631

AlogP: 4.19

#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: 3.86

CX LogD: 1.94

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.30

Np Likeness Score: -0.90

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