ID: ALA5194086

Max Phase: Preclinical

Molecular Formula: C17H17ClN4O4

Molecular Weight: 376.80

Representations

Canonical SMILES:  Cc1ncnc2c1c(-c1cccc(Cl)n1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C17H17ClN4O4/c1-8-13-9(10-3-2-4-12(18)21-10)5-22(16(13)20-7-19-8)17-15(25)14(24)11(6-23)26-17/h2-5,7,11,14-15,17,23-25H,6H2,1H3/t11-,14-,15-,17-/m1/s1

Standard InChI Key:  BVUSIFOXTPBTBA-BNGXUDDSSA-N

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

Properties

Molecular Weight: 376.80

Molecular Weight (Monoisotopic): 376.0938

AlogP: 1.07

#Rotatable Bonds: 3

Polar Surface Area: 113.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.46

CX Basic pKa: 5.25

CX LogP: 0.73

CX LogD: 0.72

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.59

Np Likeness Score: 0.39

References

1. Lin C, Karalic I, Matheeussen A, Feijens PB, Hulpia F, Maes L, Caljon G, Van Calenbergh S..  (2022)  Exploration of 6-methyl-7-(Hetero)Aryl-7-Deazapurine ribonucleosides as antileishmanial agents.,  237  [PMID:35533570] [10.1016/j.ejmech.2022.114367]

Source

Source(1):

• Scientific Literature