SID124754111

ID: ALA2362959

PubChem CID: 53300120

Max Phase: Preclinical

Molecular Formula: C23H22N2O4

Molecular Weight: 390.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(C)c1NC(=O)C1c2ccccc2OCC(=O)N1Cc1ccco1

Standard InChI:  InChI=1S/C23H22N2O4/c1-15-7-5-8-16(2)21(15)24-23(27)22-18-10-3-4-11-19(18)29-14-20(26)25(22)13-17-9-6-12-28-17/h3-12,22H,13-14H2,1-2H3,(H,24,27)

Standard InChI Key:  VTXYMYAOWPGATR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.4293    0.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909   -1.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771   -0.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644   -1.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -0.7787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438   -2.3333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093   -0.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662   -1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073   -1.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186   -0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001   -3.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186    0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290   -1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214   -3.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765   -3.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573   -0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573    0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350   -0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665   -3.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314   -4.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901   -4.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -1.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026   -2.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   -3.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 15  1  0
  2  9  2  0
  3 11  2  0
  4 17  1  0
  4 26  1  0
  5  7  1  0
  5 11  1  0
  5 12  1  0
  6  9  1  0
  6 14  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  8 13  2  0
 10 16  2  0
 11 15  1  0
 12 17  1  0
 13 20  1  0
 14 18  1  0
 14 19  2  0
 16 21  1  0
 17 22  2  0
 18 23  2  0
 18 28  1  0
 19 24  1  0
 19 29  1  0
 20 21  2  0
 22 27  1  0
 23 25  1  0
 24 25  2  0
 26 27  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2362959

   N-(2,6-dimethylphenyl)-4-(furan-2-ylmethyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide

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: 390.44

Molecular Weight (Monoisotopic): 390.1580

AlogP: 4.00

#Rotatable Bonds: 4

Polar Surface Area: 71.78

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.40

CX Basic pKa: ┄

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.73

Np Likeness Score: -1.11

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays