1-(4-fluorobenzyl)-3-(5-nitrothiazol-2-yl)urea

ID: ALA4549247

PubChem CID: 91620345

Max Phase: Preclinical

Molecular Formula: C11H9FN4O3S

Molecular Weight: 296.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCc1ccc(F)cc1)Nc1ncc([N+](=O)[O-])s1

Standard InChI:  InChI=1S/C11H9FN4O3S/c12-8-3-1-7(2-4-8)5-13-10(17)15-11-14-6-9(20-11)16(18)19/h1-4,6H,5H2,(H2,13,14,15,17)

Standard InChI Key:  DJLQNFFDIGNMTO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.8535   -6.6918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -6.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -5.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8535   -5.3651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3343   -6.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1552   -6.0285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5677   -5.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3886   -5.3181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7970   -4.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6178   -4.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0303   -3.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512   -3.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2596   -4.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512   -5.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0303   -5.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1552   -4.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097   -6.9218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6601   -6.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959   -7.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0768   -4.6088    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  0
 11 12  2  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 10 15  2  0
  7 16  2  0
  1  5  1  0
  2 17  1  0
 17 18  2  0
 17 19  1  0
 13 20  1  0
M  CHG  2  17   1  19  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4549247

   1-[(4-Fluorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea

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: 296.28

Molecular Weight (Monoisotopic): 296.0379

AlogP: 2.51

#Rotatable Bonds: 4

Polar Surface Area: 97.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.52

CX Basic pKa: ┄

CX LogP: 2.42

CX LogD: 2.19

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.67

Np Likeness Score: -2.67

References

1.  (2017)  Compounds and methods for treatment of cancer by inhibiting atg4b and blocking autophagy, 

Source

Source(1):

• Patent Bioactivity Data