1-(3-bromobenzyl)-3-(5-nitrothiazol-2-yl)urea

ID: ALA4555963

PubChem CID: 126601214

Max Phase: Preclinical

Molecular Formula: C11H9BrN4O3S

Molecular Weight: 357.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCc1cccc(Br)c1)Nc1ncc([N+](=O)[O-])s1

Standard InChI:  InChI=1S/C11H9BrN4O3S/c12-8-3-1-2-7(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:  YTKNCFXBLFAVPA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.5811   -6.9105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006   -6.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006   -5.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5811   -5.5839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619   -6.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8828   -6.2473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2953   -5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1162   -5.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5246   -4.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8828   -4.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373   -7.1405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877   -6.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2235   -7.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3417   -4.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7506   -5.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5671   -5.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9752   -4.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5608   -4.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7458   -4.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9656   -3.4041    0.0000 Br  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
  7 10  2  0
  1  5  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
M  CHG  2  11   1  13  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4555963

   ---

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: 357.19

Molecular Weight (Monoisotopic): 355.9579

AlogP: 3.14

#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: 3.04

CX LogD: 2.81

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.65

Np Likeness Score: -2.60

References

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

Source

Source(1):

• Patent Bioactivity Data