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

ID: ALA4547868

Cas Number: 26173-34-2

PubChem CID: 305269

Max Phase: Preclinical

Molecular Formula: C7H8N4O3S

Molecular Weight: 228.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCNC(=O)Nc1ncc([N+](=O)[O-])s1

Standard InChI:  InChI=1S/C7H8N4O3S/c1-2-3-8-6(12)10-7-9-4-5(15-7)11(13)14/h2,4H,1,3H2,(H2,8,9,10,12)

Standard InChI Key:  APJDCCZXZXKXNM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
    6.0817   -5.6724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012   -5.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012   -4.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817   -4.3457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5625   -5.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3834   -5.0091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7959   -4.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6168   -4.2987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0252   -3.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8460   -3.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3834   -3.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6379   -5.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884   -5.5668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7241   -6.7187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2546   -2.8806    0.0000 C   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
  7 11  2  0
  1  5  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 10 15  2  0
M  CHG  2  12   1  14  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4547868

   N-(5-Nitro-1,3-thiazol-2-yl)-N'-prop-2-en-1-ylurea

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: 228.23

Molecular Weight (Monoisotopic): 228.0317

AlogP: 1.36

#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: 1.28

CX LogD: 1.05

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.46

Np Likeness Score: -2.79

References

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

Source

Source(1):

• Patent Bioactivity Data