SID14722150

ID: ALA1571303

Cas Number: 700851-16-7

PubChem CID: 1081005

Max Phase: Preclinical

Molecular Formula: C17H17Cl2N3O3

Molecular Weight: 382.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cc(Cl)ccc1Cl

Standard InChI:  InChI=1S/C17H17Cl2N3O3/c18-12-3-4-13(19)14(10-12)20-16(23)11-21-5-7-22(8-6-21)17(24)15-2-1-9-25-15/h1-4,9-10H,5-8,11H2,(H,20,23)

Standard InChI Key:  UMMWTIQVLRNKKQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.8983   -0.7156    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8983   -4.0156    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849   -4.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5319   -2.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451   -2.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -2.7781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -1.9531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694   -1.5406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174   -3.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174   -4.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -1.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -1.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885   -3.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983   -1.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451   -1.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885   -1.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596   -1.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500   -4.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983   -3.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   -1.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   -2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299   -5.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049   -5.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  2 21  1  0
  3 10  1  0
  3 24  1  0
  4  9  2  0
  5 15  2  0
  6  9  1  0
  6 12  1  0
  6 13  1  0
  7 16  1  0
  7 17  1  0
  7 18  1  0
  8 11  1  0
  8 15  1  0
  9 10  1  0
 10 20  2  0
 11 14  1  0
 11 19  2  0
 12 16  1  0
 13 17  1  0
 14 22  2  0
 15 18  1  0
 19 21  1  0
 20 25  1  0
 21 23  2  0
 22 23  1  0
 24 25  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1571303

   N-(2,5-Dichloro-phenyl)-2-[4-(furan-2-carbonyl)-piperazin-1-yl]-acetamide

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: 382.25

Molecular Weight (Monoisotopic): 381.0647

AlogP: 2.98

#Rotatable Bonds: 4

Polar Surface Area: 65.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.06

CX Basic pKa: 4.02

CX LogP: 2.30

CX LogD: 2.30

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.88

Np Likeness Score: -2.51

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays