ID: ALA4784564

Max Phase: Preclinical

Molecular Formula: C15H16N6O2

Molecular Weight: 312.33

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)CCNc1ncc2cc3cnccc3c([N+](=O)[O-])c2n1

Standard InChI:  InChI=1S/C15H16N6O2/c1-20(2)6-5-17-15-18-9-11-7-10-8-16-4-3-12(10)14(21(22)23)13(11)19-15/h3-4,7-9H,5-6H2,1-2H3,(H,17,18,19)

Standard InChI Key:  CJWPXZHKIWZWQN-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 312.33

Molecular Weight (Monoisotopic): 312.1335

AlogP: 2.06

#Rotatable Bonds: 5

Polar Surface Area: 97.08

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.61

CX LogP: 1.31

CX LogD: 0.07

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.44

Np Likeness Score: -1.19

References

1. Tazarki H,Zeinyeh W,Esvan YJ,Knapp S,Chatterjee D,Schröder M,Joerger AC,Khiari J,Josselin B,Baratte B,Bach S,Ruchaud S,Anizon F,Giraud F,Moreau P.  (2019)  New pyrido[3,4-g]quinazoline derivatives as CLK1 and DYRK1A inhibitors: synthesis, biological evaluation and binding mode analysis.,  166  [PMID:30731399] [10.1016/j.ejmech.2019.01.052]

Source

Source(1):

• Scientific Literature