6-[3-(4-Acetylamino-phenoxy)-2-hydroxy-propylamino]-heptanoic acid p-tolylamide (S,R)

ID: ALA305051

Chembl Id: CHEMBL305051

PubChem CID: 14485407

Max Phase: Preclinical

Molecular Formula: C25H35N3O4

Molecular Weight: 441.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(OC[C@@H](O)CN[C@H](C)CCCCC(=O)Nc2ccc(C)cc2)cc1

Standard InChI:  InChI=1S/C25H35N3O4/c1-18-8-10-22(11-9-18)28-25(31)7-5-4-6-19(2)26-16-23(30)17-32-24-14-12-21(13-15-24)27-20(3)29/h8-15,19,23,26,30H,4-7,16-17H2,1-3H3,(H,27,29)(H,28,31)/t19-,23+/m1/s1

Standard InChI Key:  MHHCJOYFYLUHFU-XXBNENTESA-N

Alternative Forms

1. Parent:

   

   ALA305051

   6-[3-(4-Acetylamino-phenoxy)-2-hydroxy-propylamino]-heptanoic acid p-tolylamide(S,R)

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

Calculated Properties

Molecular Weight: 441.57

Molecular Weight (Monoisotopic): 441.2628

AlogP: 3.87

#Rotatable Bonds: 13

Polar Surface Area: 99.69

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.92

CX Basic pKa: 9.84

CX LogP: 3.32

CX LogD: 0.94

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.35

Np Likeness Score: -0.76

References

1. Leftheris K, Goodman M..  (1990)  Synthesis and beta-adrenergic antagonist activity of stereoisomeric practolol and propranolol derivatives.,  33  (1): [PMID:1967313] [10.1021/jm00163a036]

Source

Source(1):

• Scientific Literature