SID49645287

ID: ALA3194164

PubChem CID: 135444051

Max Phase: Preclinical

Molecular Formula: C15H10Br2N4OS

Molecular Weight: 454.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1c(Br)cc(/C=N/n2c(S)nnc2-c2ccccc2)cc1Br

Standard InChI:  InChI=1S/C15H10Br2N4OS/c16-11-6-9(7-12(17)13(11)22)8-18-21-14(19-20-15(21)23)10-4-2-1-3-5-10/h1-8,22H,(H,20,23)/b18-8+

Standard InChI Key:  DHUMZMCCYVOXHN-QGMBQPNBSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.3383    1.3500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7942   -0.3031    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8054    3.2859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5554    1.9869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382    2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5517    0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2170    3.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655    3.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6411    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276    4.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464    6.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  2 15  1  0
  3 10  1  0
  4 13  1  0
  5  7  1  0
  5  9  1  0
  5 10  1  0
  6  8  1  0
  6  9  2  0
  7 16  2  0
  8 10  2  0
  9 11  1  0
 11 19  2  0
 11 20  1  0
 12 16  1  0
 12 17  2  0
 12 18  1  0
 13 14  2  0
 13 15  1  0
 14 17  1  0
 15 18  2  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3194164

   ---

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: 454.15

Molecular Weight (Monoisotopic): 451.8942

AlogP: 4.35

#Rotatable Bonds: 3

Polar Surface Area: 63.30

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.85

CX Basic pKa: 0.39

CX LogP: 4.40

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.46

Np Likeness Score: -1.52

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays