SID22401777

ID: ALA1604854

PubChem CID: 15944812

Max Phase: Preclinical

Molecular Formula: C24H26N2O3

Molecular Weight: 390.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCC(NC(=O)c2ccc(/C=C3\Oc4ccccc4N(C)C3=O)cc2)CC1

Standard InChI:  InChI=1S/C24H26N2O3/c1-16-7-13-19(14-8-16)25-23(27)18-11-9-17(10-12-18)15-22-24(28)26(2)20-5-3-4-6-21(20)29-22/h3-6,9-12,15-16,19H,7-8,13-14H2,1-2H3,(H,25,27)/b22-15-

Standard InChI Key:  DBVKRAZJPGWQIK-JCMHNJIXSA-N

Molfile:  

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -0.3565    0.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    4.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -0.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    4.5379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    2.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    2.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    5.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144    5.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    5.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    7.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144    6.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    6.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    7.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1  8  1  0
  2  9  2  0
  3 20  2  0
  4  6  1  0
  4  9  1  0
  4 15  1  0
  5 20  1  0
  5 23  1  0
  6  8  1  0
  6 11  2  0
  7  9  1  0
  7 10  2  0
  8 13  2  0
 10 12  1  0
 11 16  1  0
 12 18  2  0
 12 19  1  0
 13 17  1  0
 14 20  1  0
 14 21  2  0
 14 22  1  0
 16 17  2  0
 18 21  1  0
 19 22  2  0
 23 24  1  0
 23 25  1  0
 24 27  1  0
 25 28  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604854

   N-(4-methylcyclohexyl)-4-[(Z)-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene)methyl]benzamide

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: 390.48

Molecular Weight (Monoisotopic): 390.1943

AlogP: 4.39

#Rotatable Bonds: 3

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.79

Np Likeness Score: -0.75

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays