SID4263985

ID: ALA1604529

Cas Number: 349579-54-0

PubChem CID: 2897831

Max Phase: Preclinical

Molecular Formula: C17H17NO4

Molecular Weight: 299.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccccc1NC(=O)C(C)Oc1ccccc1

Standard InChI:  InChI=1S/C17H17NO4/c1-12(22-13-8-4-3-5-9-13)16(19)18-15-11-7-6-10-14(15)17(20)21-2/h3-12H,1-2H3,(H,18,19)

Standard InChI Key:  QWOFJIDOYRMXER-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -1.7953   -2.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916   -1.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663   -3.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626   -1.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481   -2.2570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626   -2.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -2.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663   -2.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808   -2.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626   -3.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916   -2.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097   -2.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -3.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916   -3.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2242   -2.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097   -1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808   -1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9387   -2.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2242   -1.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9387   -1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916   -0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 13  1  0
  2  9  1  0
  2 22  1  0
  3  8  2  0
  4  9  2  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  6 11  2  0
  7  9  1  0
  7 12  2  0
  8 10  1  0
 10 18  1  0
 11 14  1  0
 12 15  1  0
 13 16  2  0
 13 17  1  0
 14 15  2  0
 16 19  1  0
 17 20  2  0
 19 21  2  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604529

   Methyl 2-(2-phenoxypropanoylamino)benzoate

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: 299.33

Molecular Weight (Monoisotopic): 299.1158

AlogP: 2.88

#Rotatable Bonds: 5

Polar Surface Area: 64.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.89

CX Basic pKa: ┄

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.86

Np Likeness Score: -1.20

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays