2-Benzhydryl-4-methyl-pentanoic acid 2-diethylamino-ethyl ester

ID: ALA27001

PubChem CID: 10406675

Max Phase: Preclinical

Molecular Formula: C24H33NO2

Molecular Weight: 367.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCOC(=O)C(CC(C)C)(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C24H33NO2/c1-5-25(6-2)17-18-27-23(26)24(19-20(3)4,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,20H,5-6,17-19H2,1-4H3

Standard InChI Key:  UBAKENDNJJBKLH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.5988   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015   -3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744   -2.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -3.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -3.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2080   -7.5007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048   -5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747   -3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2054   -5.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977   -1.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087   -8.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109   -8.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360   -4.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142   -4.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5108   -9.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144   -9.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4971   -0.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992    1.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979    0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  7  9  1  0
  3 10  1  0
  8 11  1  0
  9 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  2  0
  4 15  2  0
  8 16  1  0
  8 17  1  0
 10 18  1  0
 10 19  1  0
 16 20  1  0
 17 21  1  0
 15 22  1  0
 12 23  2  0
 13 24  2  0
 14 25  1  0
 22 26  2  0
 23 26  1  0
 24 27  1  0
 25 27  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA27001

   2-(Diethylamino)ethyl 4-methyl-2,2-diphenylpentanoate

2. Alternative Forms:

   

   ALA27001

   2-(Diethylamino)ethyl 4-methyl-2,2-diphenylpentanoate;hydrochloride

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: 367.53

Molecular Weight (Monoisotopic): 367.2511

AlogP: 4.90

#Rotatable Bonds: 10

Polar Surface Area: 29.54

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.96

CX LogP: 5.90

CX LogD: 4.33

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: -0.41

References

1. Teo CC, Kon OL, Sim KY, Ng SC..  (1992)  Synthesis of 2-(p-chlorobenzyl)-3-aryl-6-methoxybenzofurans as selective ligands for antiestrogen-binding sites. Effects on cell proliferation and cholesterol synthesis.,  35  (8): [PMID:1573630] [10.1021/jm00086a002]

Source

Source(1):

• Scientific Literature