ID: ALA1794836

Max Phase: Preclinical

Molecular Formula: C22H25ClN2O6

Molecular Weight: 332.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cc1ccccc1)NCCNCC(O)c1ccccc1Cl.O=C(O)/C=C/C(=O)O

Standard InChI:  InChI=1S/C18H21ClN2O2.C4H4O4/c19-16-9-5-4-8-15(16)17(22)13-20-10-11-21-18(23)12-14-6-2-1-3-7-14;5-3(6)1-2-4(7)8/h1-9,17,20,22H,10-13H2,(H,21,23);1-2H,(H,5,6)(H,7,8)/b;2-1+

Standard InChI Key:  FFTZGZLUQCRAAJ-WLHGVMLRSA-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: 332.83

Molecular Weight (Monoisotopic): 332.1292

AlogP: 2.32

#Rotatable Bonds: 8

Polar Surface Area: 61.36

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.89

CX Basic pKa: 8.58

CX LogP: 2.36

CX LogD: 1.15

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.65

Np Likeness Score: -0.94

References

1. Large MS, Smith LH..  (1980)  Beta-adrenergic blocking agents. 19. 1-Phenyl-2-[[(substituted-amido)alkyl]amino]ethanols.,  23  (2): [PMID:6102152] [10.1021/jm00176a002]

Source

Source(1):

• Scientific Literature