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

ID: ALA4097787

Chembl Id: CHEMBL4097787

PubChem CID: 137658733

Max Phase: Preclinical

Molecular Formula: C11H11BrN4O2

Molecular Weight: 311.14

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H11BrN4O2/c12-5-3-14-11(13)8-9(5)16(4-15-8)6-1-2-7(17)10(6)18/h1-4,6-7,10,17-18H,(H2,13,14)/t6-,7-,10+/m0/s1

Standard InChI Key:  LQPLYCCOFADOKW-MHYGZLNHSA-N

Alternative Forms

1. Parent:

   

   ALA4097787

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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: 311.14

Molecular Weight (Monoisotopic): 310.0065

AlogP: 0.61

#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: 13.19

CX Basic pKa: 5.62

CX LogP: -0.05

CX LogD: -0.05

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.67

Np Likeness Score: 0.65

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