ID: ALA4246134

Max Phase: Preclinical

Molecular Formula: C27H31N3O4

Molecular Weight: 461.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)NCc1cccc(OC[C@@H](O)CNCCc2ccc(NC(=O)c3ccccc3)cc2)c1

Standard InChI:  InChI=1S/C27H31N3O4/c1-20(31)29-17-22-6-5-9-26(16-22)34-19-25(32)18-28-15-14-21-10-12-24(13-11-21)30-27(33)23-7-3-2-4-8-23/h2-13,16,25,28,32H,14-15,17-19H2,1H3,(H,29,31)(H,30,33)/t25-/m0/s1

Standard InChI Key:  YYVXCHYLHPVCKN-VWLOTQADSA-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: 461.56

Molecular Weight (Monoisotopic): 461.2315

AlogP: 3.15

#Rotatable Bonds: 12

Polar Surface Area: 99.69

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.34

CX LogP: 2.87

CX LogD: 0.95

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -1.06

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