l-(Cyclohexylmethyl)-3-(5-nitrothiazol-2-yl)urea

ID: ALA4550440

PubChem CID: 126611747

Max Phase: Preclinical

Molecular Formula: C11H16N4O3S

Molecular Weight: 284.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCC1CCCCC1)Nc1ncc([N+](=O)[O-])s1

Standard InChI:  InChI=1S/C11H16N4O3S/c16-10(12-6-8-4-2-1-3-5-8)14-11-13-7-9(19-11)15(17)18/h7-8H,1-6H2,(H2,12,13,14,16)

Standard InChI Key:  VBKKNDVFPAIPBD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   11.0689  -10.1102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2439  -10.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8314  -10.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8314   -9.3958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5215   -8.7283    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0064   -9.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5215  -10.0632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7369   -9.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7369   -8.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0694   -8.4984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1557   -7.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3158   -8.8339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4814  -10.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3064  -10.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7189  -10.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5439  -10.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9564  -10.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5439  -11.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7189  -11.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
 10 11  2  0
 10 12  1  0
  9 10  1  0
  4  6  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 19  1  0
 13 14  1  0
  1 13  1  0
M  CHG  2  10   1  12  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4550440

   ---

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: 284.34

Molecular Weight (Monoisotopic): 284.0943

AlogP: 2.75

#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: 7.53

CX Basic pKa: ┄

CX LogP: 2.66

CX LogD: 2.44

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.66

Np Likeness Score: -2.20

References

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

Source

Source(1):

• Patent Bioactivity Data