(1S,2S,3R,4S,5R)-4-(4-amino-7-bromo-1H-imidazo[4,5-c]pyridin-1-yl)bicyclo[3.1.0]hexane-2,3-diol

ID: ALA4081268

Chembl Id: CHEMBL4081268

PubChem CID: 137648557

Max Phase: Preclinical

Molecular Formula: C12H13BrN4O2

Molecular Weight: 325.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ncc(Br)c2c1ncn2[C@@H]1[C@@H](O)[C@@H](O)[C@H]2C[C@H]21

Standard InChI:  InChI=1S/C12H13BrN4O2/c13-6-2-15-12(14)7-9(6)17(3-16-7)8-4-1-5(4)10(18)11(8)19/h2-5,8,10-11,18-19H,1H2,(H2,14,15)/t4-,5+,8+,10+,11-/m1/s1

Standard InChI Key:  XJUUPHWULCINAO-MZFBDAEWSA-N

Alternative Forms

1. Parent:

   

   ALA4081268

   ---

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: 325.17

Molecular Weight (Monoisotopic): 324.0222

AlogP: 0.69

#Rotatable Bonds: 1

Polar Surface Area: 97.19

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.35

CX Basic pKa: 5.20

CX LogP: -0.17

CX LogD: -0.18

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.72

Np Likeness Score: 0.56

References

1. Chen Q, Davidson A..  (2017)  Synthesis, conformational study and antiviral activity of l-like neplanocin derivatives.,  27  (18): [PMID:28807438] [10.1016/j.bmcl.2017.08.009]

Source

Source(1):

• Scientific Literature