N'-(5-bromo-2-hydroxybenzylidene)-2,5-dimethylfuran-3-carbohydrazide

ID: ALA4869541

PubChem CID: 135411341

Max Phase: Preclinical

Molecular Formula: C14H13BrN2O3

Molecular Weight: 337.17

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)N/N=C/c2cc(Br)ccc2O)c(C)o1

Standard InChI:  InChI=1S/C14H13BrN2O3/c1-8-5-12(9(2)20-8)14(19)17-16-7-10-6-11(15)3-4-13(10)18/h3-7,18H,1-2H3,(H,17,19)/b16-7+

Standard InChI Key:  DERCDAOBUZPTJL-FRKPEAEDSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   32.3166  -27.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0304  -27.0054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7456  -27.4168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4594  -27.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1733  -27.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3178  -28.2441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1697  -28.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8827  -28.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5980  -28.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5959  -27.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8823  -27.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3093  -26.9972    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   34.4540  -28.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5999  -27.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5123  -26.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7050  -26.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2935  -26.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8467  -27.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6765  -28.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3683  -25.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  6  2  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 10 12  1  0
  7 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
  1 14  1  0
 18 19  1  0
 16 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4869541

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 337.17

Molecular Weight (Monoisotopic): 336.0110

AlogP: 3.13

#Rotatable Bonds: 3

Polar Surface Area: 74.83

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.33

CX Basic pKa: 0.25

CX LogP: 2.97

CX LogD: 2.92

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.67

Np Likeness Score: -1.61

References

1.  (2020)  Inhibitors of GPR174 and Uses Thereof, 

2.  (2020)  Methods and Compositions for Treating Cancer, 

Source

Source(1):

• Patent Bioactivity Data