SID49646638

ID: ALA1336052

Cas Number: 307330-24-1

PubChem CID: 3122942

Max Phase: Preclinical

Molecular Formula: C17H13BrN2

Molecular Weight: 325.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Brc1ccccc1C1Nc2cccc3cccc(c23)N1

Standard InChI:  InChI=1S/C17H13BrN2/c18-13-8-2-1-7-12(13)17-19-14-9-3-5-11-6-4-10-15(20-17)16(11)14/h1-10,17,19-20H

Standard InChI Key:  JENNJSGVTKUMQP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -1.4363   -2.4689    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218   -1.2314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363    0.0061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074   -0.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363   -0.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508   -1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071   -1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218    1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508   -2.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071    1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -0.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    1.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653   -0.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653   -2.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797   -1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797   -2.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  2  5  1  0
  2  7  1  0
  3  6  1  0
  3  7  1  0
  4  5  1  0
  4  6  2  0
  4  8  1  0
  5 10  2  0
  6 11  1  0
  7  9  1  0
  8 13  1  0
  8 14  2  0
  9 12  1  0
  9 17  2  0
 10 15  1  0
 11 16  2  0
 12 18  2  0
 13 15  2  0
 14 16  1  0
 17 19  1  0
 18 20  1  0
 19 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1336052

   2-(2-bromophenyl)-2,3-dihydro-1H-perimidine

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: 325.21

Molecular Weight (Monoisotopic): 324.0262

AlogP: 5.14

#Rotatable Bonds: 1

Polar Surface Area: 24.06

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.53

CX LogP: 4.56

CX LogD: 4.56

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.65

Np Likeness Score: -0.39

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays