4-(2-Amino-9H-purin-9-yl)benzamide

ID: ALA4781655

PubChem CID: 121379444

Max Phase: Preclinical

Molecular Formula: C12H10N6O

Molecular Weight: 254.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccc(-n2cnc3cnc(N)nc32)cc1

Standard InChI:  InChI=1S/C12H10N6O/c13-10(19)7-1-3-8(4-2-7)18-6-16-9-5-15-12(14)17-11(9)18/h1-6H,(H2,13,19)(H2,14,15,17)

Standard InChI Key:  ABFDUZUCECPOLF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   18.3576  -14.8978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0673  -14.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0645  -13.6657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3559  -13.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6496  -14.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6508  -13.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8703  -13.4129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3866  -14.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8683  -14.7414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6177  -15.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8168  -15.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5630  -16.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092  -17.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9124  -16.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1624  -16.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8565  -17.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0572  -18.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4033  -18.4507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7757  -14.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
  2 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4781655

   ---

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: 254.25

Molecular Weight (Monoisotopic): 254.0916

AlogP: 0.50

#Rotatable Bonds: 2

Polar Surface Area: 112.71

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.22

CX LogP: 0.29

CX LogD: 0.29

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.69

Np Likeness Score: -1.23

References

1. Froux L,Elbahnsi A,Boucherle B,Billet A,Baatallah N,Hoffmann B,Alliot J,Zelli R,Zeinyeh W,Haudecoeur R,Chevalier B,Fortuné A,Mirval S,Simard C,Lehn P,Mornon JP,Hinzpeter A,Becq F,Callebaut I,Décout JL.  (2020)  Targeting different binding sites in the CFTR structures allows to synergistically potentiate channel activity.,  190  [PMID:32078860] [10.1016/j.ejmech.2020.112116]

Source

Source(1):

• Scientific Literature