SID50113129

ID: ALA283487

Chembl Id: CHEMBL283487

Cas Number: 23950-58-5

PubChem CID: 32154

Product Number: P114772M

Max Phase: Preclinical

Molecular Formula: C12H11Cl2NO

Molecular Weight: 256.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CC(C)(C)NC(=O)c1cc(Cl)cc(Cl)c1

Standard InChI:  InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)

Standard InChI Key:  PHNUZKMIPFFYSO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA283487

   PRONAMIDE

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: 256.13

Molecular Weight (Monoisotopic): 255.0218

AlogP: 3.14

#Rotatable Bonds: 2

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.18

CX LogD: 3.18

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.81

Np Likeness Score: -1.24

References

1. PubChem BioAssay data set, 

2. Qasem JR..  (2006)  Chemical weed control in seedbed sown onion (Allium cepa L.),  25  (6): [10.1016/j.cropro.2005.09.008]

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays