2-(morpholin-4-yl)ethyl(2,6-dichloropyridin-4-yl)carbamate

ID: ALA2386132

PubChem CID: 71816675

Max Phase: Preclinical

Molecular Formula: C12H15Cl2N3O3

Molecular Weight: 320.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1cc(Cl)nc(Cl)c1)OCCN1CCOCC1

Standard InChI:  InChI=1S/C12H15Cl2N3O3/c13-10-7-9(8-11(14)16-10)15-12(18)20-6-3-17-1-4-19-5-2-17/h7-8H,1-6H2,(H,15,16,18)

Standard InChI Key:  MYFMXGCAQYZCTI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   20.1902  -11.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1891  -11.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9039  -12.3944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6204  -11.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6176  -11.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9021  -10.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8997   -9.9164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6129   -9.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6105   -8.6767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3286   -9.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0418   -9.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7575   -9.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4708   -9.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1826   -9.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8937   -9.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8956   -8.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1800   -8.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4627   -8.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3354  -12.3924    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.4744  -12.3934    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  4 19  1  0
  2 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2386132

   2-morpholin-4-ylethyl N-(2,6-dichloropyridin-4-yl)carbamate

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: 320.18

Molecular Weight (Monoisotopic): 319.0490

AlogP: 2.27

#Rotatable Bonds: 4

Polar Surface Area: 63.69

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.52

CX Basic pKa: 6.11

CX LogP: 2.06

CX LogD: 2.04

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: -1.78

References

1. Friggeri L, Scipione L, Costi R, Kaiser M, Moraca F, Zamperini C, Botta B, Di Santo R, De Vita D, Brun R, Tortorella S..  (2013)  New Promising Compounds with in Vitro Nanomolar Activity against Trypanosoma cruzi.,  4  (6): [PMID:24900706] [10.1021/ml400039r]

Source

Source(1):

• Scientific Literature