SID26669681

ID: ALA1511291

PubChem CID: 135528107

Max Phase: Preclinical

Molecular Formula: C16H20Br2N4O2

Molecular Weight: 460.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC(=O)NC(C)C)Cc1nc(O)c2cc(Br)cc(Br)c2n1

Standard InChI:  InChI=1S/C16H20Br2N4O2/c1-4-22(8-14(23)19-9(2)3)7-13-20-15-11(16(24)21-13)5-10(17)6-12(15)18/h5-6,9H,4,7-8H2,1-3H3,(H,19,23)(H,20,21,24)

Standard InChI Key:  NNTFNPBPNRHFFO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.2511   -1.3647    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7261    0.0642    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6636    2.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489    2.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    0.0642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    1.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239    1.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864    2.2076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511    0.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636    0.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636   -0.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864    0.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    0.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011    0.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886   -0.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114    0.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614    2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114    2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6989    2.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864    2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5239    2.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864    3.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  2 15  1  0
  3 11  1  0
  4 19  2  0
  5  9  2  0
  5 13  1  0
  6 11  1  0
  6 13  2  0
  7 17  1  0
  7 18  1  0
  7 20  1  0
  8 19  1  0
  8 21  1  0
  9 10  1  0
  9 12  1  0
 10 11  2  0
 10 14  1  0
 12 16  2  0
 13 17  1  0
 14 15  2  0
 15 16  1  0
 18 19  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1511291

   ---

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: 460.17

Molecular Weight (Monoisotopic): 457.9953

AlogP: 3.21

#Rotatable Bonds: 6

Polar Surface Area: 78.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.78

CX Basic pKa: 5.18

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.69

Np Likeness Score: -1.75

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays