1-Amino-5-bromobenzo[h]isoquinoline-8-carboxamide

ID: ALA4876205

PubChem CID: 137464118

Max Phase: Preclinical

Molecular Formula: C14H10BrN3O

Molecular Weight: 316.16

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccc2c(c1)cc(Br)c1ccnc(N)c12

Standard InChI:  InChI=1S/C14H10BrN3O/c15-11-6-8-5-7(14(17)19)1-2-9(8)12-10(11)3-4-18-13(12)16/h1-6H,(H2,16,18)(H2,17,19)

Standard InChI Key:  OHHWUWXPWKJQHC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   21.2621  -26.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2609  -27.6176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9731  -28.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9713  -26.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6841  -26.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6848  -27.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1010  -26.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3878  -26.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1057  -27.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3942  -28.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3941  -28.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1047  -29.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8170  -28.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8136  -28.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5304  -29.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5335  -30.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2406  -28.8260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3824  -25.5588    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   21.9750  -28.8437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6 10  1  0
  9  7  1  0
  7  8  2  0
  8  5  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
  8 18  1  0
  3 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4876205

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 316.16

Molecular Weight (Monoisotopic): 315.0007

AlogP: 2.83

#Rotatable Bonds: 1

Polar Surface Area: 82.00

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.26

CX LogP: 2.12

CX LogD: 2.12

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.68

Np Likeness Score: -0.33

References

1.  (2020)  Anti-cancer/anti-fibrosis compounds, 

Source

Source(1):

• Patent Bioactivity Data