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

ID: ALA4528226

Chembl Id: CHEMBL4528226

PubChem CID: 155545434

Max Phase: Preclinical

Molecular Formula: C11H11BrN4O2

Molecular Weight: 311.14

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncc(Br)c2c1ncn2C1=CC[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/h1,3-4,7,10,17-18H,2H2,(H2,13,14)/t7-,10+/m0/s1

Standard InChI Key:  ICCRQFJBYGWMBR-OIBJUYFYSA-N

Alternative Forms

1. Parent:

   

   ALA4528226

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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: 311.14

Molecular Weight (Monoisotopic): 310.0065

AlogP: 0.74

#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: 13.12

CX Basic pKa: 4.92

CX LogP: -0.33

CX LogD: -0.33

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.72

Np Likeness Score: 0.57

References

1. Liu C, Coleman R, Archer A, Hussein I, Bowlin TL, Chen Q, Schneller SW..  (2019)  Enantiomeric 4'-Truncated 3-deaza-1',6'-isoneplanocins: Synthesis and antiviral properties including Ebola.,  29  (17): [PMID:31358469] [10.1016/j.bmcl.2019.07.021]

Source

Source(1):

• Scientific Literature