N-(1-{4'-[3-(2-Methoxyethyl)phenoxy][1,1'-biphenyl]-4-yl}ethyl)acetamide

ID: ALA4756960

PubChem CID: 162656469

Max Phase: Preclinical

Molecular Formula: C25H27NO3

Molecular Weight: 389.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCc1cccc(Oc2ccc(-c3ccc(C(C)NC(C)=O)cc3)cc2)c1

Standard InChI:  InChI=1S/C25H27NO3/c1-18(26-19(2)27)21-7-9-22(10-8-21)23-11-13-24(14-12-23)29-25-6-4-5-20(17-25)15-16-28-3/h4-14,17-18H,15-16H2,1-3H3,(H,26,27)

Standard InChI Key:  OPGCTLYHJTWVTF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.9943   -9.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932  -10.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7080  -10.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244  -10.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215   -9.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062   -8.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395  -10.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533  -10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651  -10.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2784  -10.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775   -9.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5574   -8.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8470   -9.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9870   -8.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7030   -9.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4158   -8.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4138   -8.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6932   -7.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9834   -8.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1265   -7.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8427   -8.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1231   -6.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5554   -7.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2716   -8.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5520   -6.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784  -10.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642  -10.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495  -10.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353  -10.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 11 14  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
  2 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4756960

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 389.50

Molecular Weight (Monoisotopic): 389.1991

AlogP: 5.53

#Rotatable Bonds: 8

Polar Surface Area: 47.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.65

CX LogD: 4.65

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -0.60

References

1. Mizojiri R,Tomita D,Sasaki M,Satoh Y,Yamamoto Y,Sumi H,Maezaki H.  (2021)  Design and synthesis of a monocyclic derivative as a selective ACC1 inhibitor by chemical modification of biphenyl ACC1/2 dual inhibitors.,  35  [PMID:33607488] [10.1016/j.bmc.2021.116056]

Source

Source(1):

• Scientific Literature