1-(2-methyl-4-(2-phenylhydrazono)chroman-3-yl)-1H-imidazole

ID: ALA3415637

PubChem CID: 86574040

Max Phase: Preclinical

Molecular Formula: C19H18N4O

Molecular Weight: 318.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1Oc2ccccc2/C(=N/Nc2ccccc2)C1n1ccnc1

Standard InChI:  InChI=1S/C19H18N4O/c1-14-19(23-12-11-20-13-23)18(16-9-5-6-10-17(16)24-14)22-21-15-7-3-2-4-8-15/h2-14,19,21H,1H3/b22-18-

Standard InChI Key:  LUDWSXJAFIGPIM-PYCFMQQDSA-N

Molfile:  

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    2.9981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003    3.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025    5.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025    7.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035    8.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044    7.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044    5.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321   -1.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926    1.4990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0328    2.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005    3.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485    1.9889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430    0.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8 19  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
  9 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3415637

   N-[(Z)-(3-imidazol-1-yl-2-methyl-chroman-4-ylidene)amino]aniline

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: 318.38

Molecular Weight (Monoisotopic): 318.1481

AlogP: 3.72

#Rotatable Bonds: 3

Polar Surface Area: 51.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.69

CX LogP: 3.72

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -0.72

References

1. Emami S, Ghanbarimasir Z..  (2015)  Recent advances of chroman-4-one derivatives: synthetic approaches and bioactivities.,  93  [PMID:25743215] [10.1016/j.ejmech.2015.02.048]

Source

Source(1):

• Scientific Literature