3-Iodo-4-amino-N1-(beta-D-ribofuranosyl)-pyrrolo[2,3-b]pyridine

ID: ALA4446605

Chembl Id: CHEMBL4446605

PubChem CID: 154701266

Max Phase: Preclinical

Molecular Formula: C12H14IN3O4

Molecular Weight: 391.17

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C12H14IN3O4/c13-5-3-16(11-8(5)6(14)1-2-15-11)12-10(19)9(18)7(4-17)20-12/h1-3,7,9-10,12,17-19H,4H2,(H2,14,15)/t7-,9-,10-,12-/m1/s1

Standard InChI Key:  JRMBXNTTWGHDTQ-UGKPPGOTSA-N

Alternative Forms

1. Parent:

   

   ALA4446605

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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: 391.17

Molecular Weight (Monoisotopic): 391.0029

AlogP: -0.17

#Rotatable Bonds: 2

Polar Surface Area: 113.76

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.46

CX Basic pKa: 7.00

CX LogP: -0.24

CX LogD: -0.37

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.53

Np Likeness Score: 0.92

References

1. Lin C, Hulpia F, da Silva CF, Batista DDGJ, Van Hecke K, Maes L, Caljon G, Soeiro MNC, Van Calenbergh S..  (2019)  Discovery of Pyrrolo[2,3-b]pyridine (1,7-Dideazapurine) Nucleoside Analogues as Anti-Trypanosoma cruzi Agents.,  62  (19): [PMID:31495177] [10.1021/acs.jmedchem.9b01275]

Source

Source(1):

• Scientific Literature