SID24392850

ID: ALA1603904

Cas Number: 898623-58-0

PubChem CID: 16015143

Max Phase: Preclinical

Molecular Formula: C20H23ClN2O3

Molecular Weight: 374.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(COc1ccccc1)NCC(c1ccc(Cl)cc1)N1CCOCC1

Standard InChI:  InChI=1S/C20H23ClN2O3/c21-17-8-6-16(7-9-17)19(23-10-12-25-13-11-23)14-22-20(24)15-26-18-4-2-1-3-5-18/h1-9,19H,10-15H2,(H,22,24)

Standard InChI Key:  XUYSLFOAINENIA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.4702   -2.3946    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6123    1.7304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9601   -1.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311   -1.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123    0.0804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   -0.7446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123   -0.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267   -1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978   -1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412   -0.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267   -1.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    0.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978    0.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557   -1.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557   -1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412   -2.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311   -1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    1.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978    1.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456   -0.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745   -0.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890   -1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745    0.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035   -0.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890    0.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035    0.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 17  2  0
  5  7  1  0
  5 12  1  0
  5 13  1  0
  6  9  1  0
  6 17  1  0
  7  8  1  0
  7  9  1  0
  8 10  2  0
  8 11  1  0
 10 15  1  0
 11 16  2  0
 12 18  1  0
 13 19  1  0
 14 15  2  0
 14 16  1  0
 17 20  1  0
 21 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1603904

   N-[2-(4-chlorophenyl)-2-(morpholin-4-yl)ethyl]-2-phenoxyacetamide

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: 374.87

Molecular Weight (Monoisotopic): 374.1397

AlogP: 2.91

#Rotatable Bonds: 7

Polar Surface Area: 50.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.13

CX LogP: 2.90

CX LogD: 2.90

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.81

Np Likeness Score: -1.94

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays