SID26757168

ID: ALA2144962

Cas Number: 89497-67-6

PubChem CID: 184964

Max Phase: Preclinical

Molecular Formula: C14H16ClN3O2

Molecular Weight: 293.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)C(=O)[C@H](Oc1ccc(Cl)cc1)n1cncn1

Standard InChI:  InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3/t13-/m0/s1

Standard InChI Key:  WURBVZBTWMNKQT-ZDUSSCGKSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  1  0  0  0  0  0999 V2000
   -0.6787    2.9598    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647   -0.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357   -1.5777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032   -2.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768   -2.8472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357   -0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502   -0.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502    0.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787    0.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    0.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932    0.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482   -2.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748    0.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752    0.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502    1.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787    2.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    1.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932    1.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0
  7  2  1  1
  2 10  1  0
  3  8  2  0
  4  5  1  0
  4  7  1  0
  4 11  1  0
  5 14  2  0
  6 11  2  0
  6 14  1  0
  7  8  1  0
  8  9  1  0
  9 15  1  0
  9 16  1  0
  9 17  1  0
 10 12  2  0
 10 13  1  0
 12 19  1  0
 13 20  2  0
 18 19  2  0
 18 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2144962

   (1S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 293.75

Molecular Weight (Monoisotopic): 293.0931

AlogP: 3.12

#Rotatable Bonds: 4

Polar Surface Area: 57.01

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.93

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.87

Np Likeness Score: -0.82

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays