(1S)-1-(4-Aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,4-dideoxy-1,4-imino-D-ribitol

ID: ALA5273609

Chembl Id: CHEMBL5273609

Max Phase: Preclinical

Molecular Formula: C11H15N5O3

Molecular Weight: 265.27

Names and Identifiers

Canonical SMILES:  Nc1ncnn2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)ccc12

Standard InChI:  InChI=1S/C11H15N5O3/c12-11-7-2-1-6(16(7)14-4-13-11)8-10(19)9(18)5(3-17)15-8/h1-2,4-5,8-10,15,17-19H,3H2,(H2,12,13,14)/t5-,8+,9-,10+/m1/s1

Standard InChI Key:  FTOYHDILRSXLKF-NZENMJELSA-N

Alternative Forms

1. Parent:

   

   ALA5273609

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 265.27

Molecular Weight (Monoisotopic): 265.1175

AlogP: -1.96

#Rotatable Bonds: 2

Polar Surface Area: 128.93

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.14

CX Basic pKa: 8.07

CX LogP: -1.96

CX LogD: -2.71

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.43

Np Likeness Score: 0.37

References

1. Sparrow KJ, Shrestha R, Wood JM, Clinch K, Hurst BL, Wang H, Gowen BB, Julander JG, Tarbet EB, McSweeney AM, Ward VK, Evans GB, Harris LD..  (2023)  An Isomer of Galidesivir That Potently Inhibits Influenza Viruses and Members of the Bunyavirales Order.,  14  (4): [PMID:37077387] [10.1021/acsmedchemlett.3c00048]

Source

Source(1):

• Scientific Literature