9-(trans-2',trans-3'-dihydroxycyclopent-4'-enyl)-3-deazaadenine

ID: ALA4080961

Chembl Id: CHEMBL4080961

PubChem CID: 13939855

Max Phase: Preclinical

Molecular Formula: C11H12N4O2

Molecular Weight: 232.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nccc2c1ncn2[C@H]1C=C[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/h1-5,7-8,10,16-17H,(H2,12,13)/t7-,8-,10+/m0/s1

Standard InChI Key:  UJJIREDPTVPNLW-OYNCUSHFSA-N

Alternative Forms

1. Parent:

   

   ALA4080961

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

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: 232.24

Molecular Weight (Monoisotopic): 232.0960

AlogP: -0.15

#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: 7.44

CX LogP: -0.81

CX LogD: -1.12

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.59

Np Likeness Score: 0.79

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