N'-(1-(2-hydroxy-3,5-dimethylphenyl)propylidene)benzohydrazide

ID: ALA5288028

Max Phase: Preclinical

Molecular Formula: C18H20N2O2

Molecular Weight: 296.37

Names and Identifiers

Canonical SMILES:  CC/C(=N/NC(=O)c1ccccc1)c1cc(C)cc(C)c1O

Standard InChI:  InChI=1S/C18H20N2O2/c1-4-16(15-11-12(2)10-13(3)17(15)21)19-20-18(22)14-8-6-5-7-9-14/h5-11,21H,4H2,1-3H3,(H,20,22)/b19-16-

Standard InChI Key:  KGMRUQDFACJFOA-MNDPQUGUSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.1362   -1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -2.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229   -2.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -2.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -1.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247   -1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363    0.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131    0.2040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015   -0.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333    0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    1.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    2.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    2.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363    1.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316    2.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123    2.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 15 14  2  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 14 19  1  0
 19 20  1  0
 18 21  1  0
 16 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5288028

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 296.37

Molecular Weight (Monoisotopic): 296.1525

AlogP: 3.55

#Rotatable Bonds: 4

Polar Surface Area: 61.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.38

CX Basic pKa: 1.14

CX LogP: 4.23

CX LogD: 4.23

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.67

Np Likeness Score: -0.99

References

1. Phull MS, Jadav SS, Gundla R, Mainkar PS..  (2021)  A perspective on medicinal chemistry approaches towards adenomatous polyposis coli and Wnt signal based colorectal cancer inhibitors.,  212  [PMID:33445154] [10.1016/j.ejmech.2020.113149]

Source

Source(1):

• Scientific Literature