ID: ALA2435388

Max Phase: Preclinical

Molecular Formula: C22H27N3O4

Molecular Weight: 397.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCc1ccc(-c2cc3cn(C4CC(CO)N(C)O4)c(=O)nc3o2)cc1

Standard InChI:  InChI=1S/C22H27N3O4/c1-3-4-5-6-15-7-9-16(10-8-15)19-11-17-13-25(22(27)23-21(17)28-19)20-12-18(14-26)24(2)29-20/h7-11,13,18,20,26H,3-6,12,14H2,1-2H3

Standard InChI Key:  VBDKZXZAYLEUGF-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: 397.48

Molecular Weight (Monoisotopic): 397.2002

AlogP: 3.52

#Rotatable Bonds: 7

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: 2.94

CX LogD: 2.94

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.61

Np Likeness Score: 0.21

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