ID: ALA2415059

Max Phase: Preclinical

Molecular Formula: C17H18N4O

Molecular Weight: 294.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(N2CCCCC2)nc(-c2ccccc2)c(C#N)c1=O

Standard InChI:  InChI=1S/C17H18N4O/c1-20-16(22)14(12-18)15(13-8-4-2-5-9-13)19-17(20)21-10-6-3-7-11-21/h2,4-5,8-9H,3,6-7,10-11H2,1H3

Standard InChI Key:  BNGDADNYXZMGJZ-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: 294.36

Molecular Weight (Monoisotopic): 294.1481

AlogP: 2.31

#Rotatable Bonds: 2

Polar Surface Area: 61.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.93

CX LogP: 1.94

CX LogD: 1.94

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.85

Np Likeness Score: -1.41

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