ID: ALA2415058

Max Phase: Preclinical

Molecular Formula: C16H15N5O4

Molecular Weight: 341.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(N2CCOCC2)nc(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O

Standard InChI:  InChI=1S/C16H15N5O4/c1-19-15(22)13(10-17)14(11-2-4-12(5-3-11)21(23)24)18-16(19)20-6-8-25-9-7-20/h2-5H,6-9H2,1H3

Standard InChI Key:  SXYPVUJNCILCAZ-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: 341.33

Molecular Weight (Monoisotopic): 341.1124

AlogP: 1.06

#Rotatable Bonds: 3

Polar Surface Area: 114.29

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.87

CX LogP: 0.81

CX LogD: 0.81

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.61

Np Likeness Score: -1.82

References

1. Fargualy AM, Habib NS, Ismail KA, Hassan AM, Sarg MT..  (2013)  Synthesis, biological evaluation and molecular docking studies of some pyrimidine derivatives.,  66  [PMID:23811090] [10.1016/j.ejmech.2013.05.028]

Source

Source(1):

• Scientific Literature