ID: ALA2435387

Max Phase: Preclinical

Molecular Formula: C18H19N3O5

Molecular Weight: 357.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2cc3cn(C4CC(CO)N(C)O4)c(=O)nc3o2)cc1

Standard InChI:  InChI=1S/C18H19N3O5/c1-20-13(10-22)8-16(26-20)21-9-12-7-15(25-17(12)19-18(21)23)11-3-5-14(24-2)6-4-11/h3-7,9,13,16,22H,8,10H2,1-2H3

Standard InChI Key:  KJANQKTXJYXFAT-UHFFFAOYSA-N

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

Properties

Molecular Weight: 357.37

Molecular Weight (Monoisotopic): 357.1325

AlogP: 1.79

#Rotatable Bonds: 4

Polar Surface Area: 89.96

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.49

CX LogD: 0.49

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.76

Np Likeness Score: 0.09

References

1. Romeo R, Giofrè SV, Garozzo A, Bisignano B, Corsaro A, Chiacchio MA..  (2013)  Synthesis and biological evaluation of furopyrimidine N,O-nucleosides.,  21  (18): [PMID:23932449] [10.1016/j.bmc.2013.07.031]

Source

Source(1):

• Scientific Literature