ID: ALA230203

Max Phase: Preclinical

Molecular Formula: C26H30N2O4

Molecular Weight: 434.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cc1cccc(CCNC[C@H](O)c2ccc(O)c(CO)c2)c1)NCc1ccccc1

Standard InChI:  InChI=1S/C26H30N2O4/c29-18-23-15-22(9-10-24(23)30)25(31)17-27-12-11-19-7-4-8-21(13-19)14-26(32)28-16-20-5-2-1-3-6-20/h1-10,13,15,25,27,29-31H,11-12,14,16-18H2,(H,28,32)/t25-/m0/s1

Standard InChI Key:  CWTXUHVXNNFEPT-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: 434.54

Molecular Weight (Monoisotopic): 434.2206

AlogP: 2.61

#Rotatable Bonds: 11

Polar Surface Area: 101.82

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.09

CX Basic pKa: 9.37

CX LogP: 2.10

CX LogD: 0.47

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.30

Np Likeness Score: -0.25

References

1. Brown AD, Bunnage ME, Glossop PA, James K, Jones R, Lane CA, Lewthwaite RA, Mantell S, Perros-Huguet C, Price DA, Trevethick M, Webster R..  (2007)  The discovery of long acting beta2-adrenoreceptor agonists.,  17  (14): [PMID:17498952] [10.1016/j.bmcl.2007.04.081]

Source

Source(1):

• Scientific Literature