ID: ALA4634483

Max Phase: Preclinical

Molecular Formula: C17H17ClN4O4

Molecular Weight: 376.80

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc(-c3ccc(Cl)cc3)c12

Standard InChI:  InChI=1S/C17H17ClN4O4/c18-9-3-1-8(2-4-9)10-5-11(22-13(10)17(19)20-7-21-22)16-15(25)14(24)12(6-23)26-16/h1-5,7,12,14-16,23-25H,6H2,(H2,19,20,21)/t12-,14-,15-,16+/m1/s1

Standard InChI Key:  IJSDNULBQHJOOO-MIGQKNRLSA-N

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

Properties

Molecular Weight: 376.80

Molecular Weight (Monoisotopic): 376.0938

AlogP: 0.79

#Rotatable Bonds: 3

Polar Surface Area: 126.13

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.71

CX Basic pKa: 0.61

CX LogP: 0.61

CX LogD: 0.61

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.53

Np Likeness Score: 0.31

References

1. Li Q, Groaz E, Persoons L, Daelemans D, Herdewijn P..  (2020)  Synthesis and Antitumor Activity of C-7-Alkynylated and Arylated Pyrrolotriazine C-Ribonucleosides.,  11  (8): [PMID:32832030] [10.1021/acsmedchemlett.0c00269]

2. Bouton J,Maes L,Karalic I,Caljon G,Van Calenbergh S.  (2021)  Synthesis and evaluation of a collection of purine-like C-nucleosides as antikinetoplastid agents.,  212  [PMID:33385837] [10.1016/j.ejmech.2020.113101]

Source

Source(1):

• Scientific Literature