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

ID: ALA4565849

Chembl Id: CHEMBL4565849

PubChem CID: 155545375

Max Phase: Preclinical

Molecular Formula: C11H12N4O2

Molecular Weight: 232.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nccc2c1ncn2C1=CC[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C11H12N4O2/c12-11-9-6(3-4-13-11)15(5-14-9)7-1-2-8(16)10(7)17/h1,3-5,8,10,16-17H,2H2,(H2,12,13)/t8-,10+/m1/s1

Standard InChI Key:  CMQALVPOCSESCM-SCZZXKLOSA-N

Alternative Forms

1. Parent:

   

   ALA4565849

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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: 232.24

Molecular Weight (Monoisotopic): 232.0960

AlogP: -0.02

#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: 6.73

CX LogP: -1.10

CX LogD: -1.18

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.64

Np Likeness Score: 0.66

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