ID: ALA4240360

Max Phase: Preclinical

Molecular Formula: C27H30N4O4

Molecular Weight: 474.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(NC(=O)Nc2ccc(CCNC[C@H](O)COc3cccc4[nH]ccc34)cc2)cc1

Standard InChI:  InChI=1S/C27H30N4O4/c1-34-23-11-9-21(10-12-23)31-27(33)30-20-7-5-19(6-8-20)13-15-28-17-22(32)18-35-26-4-2-3-25-24(26)14-16-29-25/h2-12,14,16,22,28-29,32H,13,15,17-18H2,1H3,(H2,30,31,33)/t22-/m0/s1

Standard InChI Key:  JOKWVCOGNWIZMO-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: 474.56

Molecular Weight (Monoisotopic): 474.2267

AlogP: 4.39

#Rotatable Bonds: 11

Polar Surface Area: 107.64

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.80

CX Basic pKa: 9.33

CX LogP: 3.92

CX LogD: 2.00

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.21

Np Likeness Score: -0.71

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