xN-[2-(2-Hydroxy-2-phenyl-ethylamino)-2-methyl-propyl]-2-phenyl-acetamide fumarate

ID: ALA1744140

PubChem CID: 54585985

Max Phase: Preclinical

Molecular Formula: C24H30N2O6

Molecular Weight: 326.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(CNC(=O)Cc1ccccc1)NCC(O)c1ccccc1.O=C(O)/C=C/C(=O)O

Standard InChI:  InChI=1S/C20H26N2O2.C4H4O4/c1-20(2,22-14-18(23)17-11-7-4-8-12-17)15-21-19(24)13-16-9-5-3-6-10-16;5-3(6)1-2-4(7)8/h3-12,18,22-23H,13-15H2,1-2H3,(H,21,24);1-2H,(H,5,6)(H,7,8)/b;2-1+

Standard InChI Key:  JEMFOPYFTYRQJO-WLHGVMLRSA-N

Molfile:  

     RDKit          2D

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   11.1727  -21.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196  -19.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8341  -19.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486  -19.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631  -19.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775  -19.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052  -19.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196  -20.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631  -18.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  4  1  0
  4 10  1  0
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 28 32  2  0
M  END

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: 326.44

Molecular Weight (Monoisotopic): 326.1994

AlogP: 2.45

#Rotatable Bonds: 8

Polar Surface Area: 61.36

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.91

CX LogP: 2.45

CX LogD: 0.94

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.70

Np Likeness Score: -0.60

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