N-(4,5-Dichlorophthaloyl)-L-threonine

ID: ALA2289108

PubChem CID: 76331153

Max Phase: Preclinical

Molecular Formula: C12H9Cl2NO5

Molecular Weight: 318.11

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](O)[C@@H](C(=O)O)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O

Standard InChI:  InChI=1S/C12H9Cl2NO5/c1-4(16)9(12(19)20)15-10(17)5-2-7(13)8(14)3-6(5)11(15)18/h2-4,9,16H,1H3,(H,19,20)/t4-,9+/m1/s1

Standard InChI Key:  ZQDDCKASLSUZTA-MOFOKWOHSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   36.9331   -1.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4539   -2.3773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.9390   -3.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7109   -1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7143   -2.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4198   -3.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1225   -2.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1152   -1.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4091   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6781   -0.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.6918   -3.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.6367   -2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2281   -1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4109   -1.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.6367   -0.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.2281   -3.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4109   -3.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.6367   -3.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8331   -3.1724    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   39.8190   -1.5365    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0
  1  2  1  0
  2  3  1  0
  3  5  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  2  0
  3 11  2  0
  2 12  1  0
 12 13  1  1
 13 14  1  0
 13 15  2  0
 12 16  1  0
 16 17  1  1
 16 18  1  0
  7 19  1  0
  8 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289108

   N-(4,5-DICHLOROPHTHALOYL)-L-THREONINE

Molecule Features

Natural Product: No

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: 318.11

Molecular Weight (Monoisotopic): 316.9858

AlogP: 1.42

#Rotatable Bonds: 3

Polar Surface Area: 94.91

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.82

CX Basic pKa: ┄

CX LogP: 1.54

CX LogD: -1.95

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.82

Np Likeness Score: -0.32

References

1. TANAKA S, KATAYAMA M.  (2000)  Hydrogenated and Dichiorinated N-Phthaloyl-L-threonines and Their Dehydrated Phthalimides with Root Growth-promoting Activity for Rice Seedings,  25  (2): [10.1584/jpestics.25.133]

Source

Source(1):

• Scientific Literature