ID: ALA2435390

Max Phase: Preclinical

Molecular Formula: C17H17N3O4

Molecular Weight: 327.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1OC(n2cc3cc(-c4ccccc4)oc3nc2=O)CC1CO

Standard InChI:  InChI=1S/C17H17N3O4/c1-19-13(10-21)8-15(24-19)20-9-12-7-14(11-5-3-2-4-6-11)23-16(12)18-17(20)22/h2-7,9,13,15,21H,8,10H2,1H3

Standard InChI Key:  CUTCVWQUCQRXDV-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: 327.34

Molecular Weight (Monoisotopic): 327.1219

AlogP: 1.78

#Rotatable Bonds: 3

Polar Surface Area: 80.73

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.65

CX LogD: 0.65

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.79

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