3-(2-bromobenzyl)adenine

ID: ALA3228671

Chembl Id: CHEMBL3228671

PubChem CID: 135435064

Max Phase: Preclinical

Molecular Formula: C12H10BrN5

Molecular Weight: 304.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ncn(Cc2ccccc2Br)c2ncnc1-2

Standard InChI:  InChI=1S/C12H10BrN5/c13-9-4-2-1-3-8(9)5-18-7-17-11(14)10-12(18)16-6-15-10/h1-4,6-7H,5,14H2

Standard InChI Key:  GBXMEJOOCGXGKX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3228671

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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: 304.15

Molecular Weight (Monoisotopic): 303.0120

AlogP: 2.17

#Rotatable Bonds: 2

Polar Surface Area: 69.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.09

CX LogP: 2.19

CX LogD: 2.19

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.79

Np Likeness Score: -1.10

References

1. Fujii T, Walker GC, Leonard NJ..  (1979)  3-Substituted adenines. In vitro enzyme inhibition and antiviral activity.,  22  (2): [PMID:218008] [10.1021/jm00188a003]

Source

Source(1):

• Scientific Literature