SID26667447

ID: ALA1390750

PubChem CID: 2851286

Max Phase: Preclinical

Molecular Formula: C16H15Br2N3OS

Molecular Weight: 376.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.O=C(CN1C2=NCCCN2c2ccccc21)c1ccc(Br)s1

Standard InChI:  InChI=1S/C16H14BrN3OS.BrH/c17-15-7-6-14(22-15)13(21)10-20-12-5-2-1-4-11(12)19-9-3-8-18-16(19)20;/h1-2,4-7H,3,8-10H2;1H

Standard InChI Key:  JGVPNAHHHQATJA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.5172    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4344    3.6571    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    2.2050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775    0.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515   -0.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6640   -1.6119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7259   -0.6558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189   -0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159   -0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610   -1.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515    0.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229   -0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630    0.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630    1.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779   -1.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230   -2.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -1.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -2.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304    2.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505    2.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755    2.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 22  1  0
  3 16  1  0
  3 22  1  0
  4 15  2  0
  5  8  1  0
  5  9  1  0
  5 11  1  0
  6  8  1  0
  6 10  1  0
  6 13  1  0
  7  8  2  0
  7 17  1  0
  9 10  1  0
  9 12  2  0
 10 14  2  0
 11 15  1  0
 12 19  1  0
 13 18  1  0
 14 20  1  0
 15 16  1  0
 16 21  2  0
 17 18  1  0
 19 20  2  0
 21 23  1  0
 22 23  2  0
M  END

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: 376.28

Molecular Weight (Monoisotopic): 375.0041

AlogP: 3.78

#Rotatable Bonds: 3

Polar Surface Area: 35.91

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.78

CX Basic pKa: 6.48

CX LogP: 3.69

CX LogD: 3.64

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: -1.48

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays