SID14718751

ID: ALA1524916

PubChem CID: 1002248

Max Phase: Preclinical

Molecular Formula: C15H15Cl2N3O2S

Molecular Weight: 372.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ncc(C2=C(Cl)C(=O)C(N3CCCC3)=C(Cl)C2=O)s1

Standard InChI:  InChI=1S/C15H15Cl2N3O2S/c1-19(2)15-18-7-8(23-15)9-10(16)14(22)12(11(17)13(9)21)20-5-3-4-6-20/h7H,3-6H2,1-2H3

Standard InChI Key:  FWYHMWQCWYBONJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2075    0.6627    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -2.3520    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785    1.2749    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046   -1.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -0.6722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062   -2.1795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134    1.2749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459    2.5848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720   -0.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841   -0.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569   -0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4334    0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584    0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459    1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312   -2.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513   -2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862   -2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9187   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604    2.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315    2.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  2 13  1  0
  3 15  1  0
  3 17  1  0
  4 12  2  0
  5 14  2  0
  6 10  1  0
  6 18  1  0
  6 19  1  0
  7 16  1  0
  7 17  2  0
  8 17  1  0
  8 22  1  0
  8 23  1  0
  9 11  2  0
  9 12  1  0
  9 15  1  0
 10 13  2  0
 10 14  1  0
 11 14  1  0
 12 13  1  0
 15 16  2  0
 18 20  1  0
 19 21  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1524916

   2,5-Dichloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-(1-pyrrolidinyl)benzo-1,4-quinone

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: 372.28

Molecular Weight (Monoisotopic): 371.0262

AlogP: 2.86

#Rotatable Bonds: 3

Polar Surface Area: 53.51

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.29

CX LogP: 3.12

CX LogD: 3.12

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.76

Np Likeness Score: -0.90

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays