SID582159

ID: ALA3856111

PubChem CID: 134130516

Max Phase: Preclinical

Molecular Formula: C21H16BrN3O

Molecular Weight: 406.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(Br)C(=O)NN1C2=C(Nc3ccccc31)c1cccc3cccc2c13

Standard InChI:  InChI=1S/C21H16BrN3O/c1-12(22)21(26)24-25-17-11-3-2-10-16(17)23-19-14-8-4-6-13-7-5-9-15(18(13)14)20(19)25/h2-12,23H,1H3,(H,24,26)

Standard InChI Key:  QIKJVMIRNHLYHI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -2.8740    2.5464    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5488    0.9288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870   -0.1617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -1.7793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497    0.6471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4062   -0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5695   -1.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2257   -0.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625   -1.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053   -0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3909   -1.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427   -1.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7032    0.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430   -2.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8684   -0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5373   -2.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5246   -0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9303   -2.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305    1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044   -0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417   -0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931    2.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2749    2.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0
  2 22  2  0
  3  5  1  0
  3  6  1  0
  3 11  1  0
  4  7  1  0
  4 13  1  0
  5 22  1  0
  6  7  2  0
  6  9  1  0
  7 10  1  0
  8  9  1  0
  8 10  2  0
  8 12  1  0
  9 14  2  0
 10 15  1  0
 11 13  2  0
 11 18  1  0
 12 16  1  0
 12 17  2  0
 13 20  1  0
 14 19  1  0
 15 21  2  0
 16 19  2  0
 17 21  1  0
 18 23  2  0
 20 24  2  0
 22 25  1  0
 23 24  1  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3856111

   ---

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: 406.28

Molecular Weight (Monoisotopic): 405.0477

AlogP: 4.73

#Rotatable Bonds: 2

Polar Surface Area: 44.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.05

CX Basic pKa: ┄

CX LogP: 3.68

CX LogD: 3.68

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -0.41

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays