ID: ALA3823483

Max Phase: Preclinical

Molecular Formula: C11H9N5

Molecular Weight: 211.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncc2cc3cnccc3c(N)c2n1

Standard InChI:  InChI=1S/C11H9N5/c12-9-8-1-2-14-4-6(8)3-7-5-15-11(13)16-10(7)9/h1-5H,12H2,(H2,13,15,16)

Standard InChI Key:  PQAQQDCVZZTPPJ-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: 211.23

Molecular Weight (Monoisotopic): 211.0858

AlogP: 1.34

#Rotatable Bonds: 0

Polar Surface Area: 90.71

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.76

CX LogP: 0.22

CX LogD: 0.22

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.43

Np Likeness Score: -0.27

References

1. Esvan YJ, Zeinyeh W, Boibessot T, Nauton L, Théry V, Knapp S, Chaikuad A, Loaëc N, Meijer L, Anizon F, Giraud F, Moreau P..  (2016)  Discovery of pyrido[3,4-g]quinazoline derivatives as CMGC family protein kinase inhibitors: Design, synthesis, inhibitory potency and X-ray co-crystal structure.,  118  [PMID:27128181] [10.1016/j.ejmech.2016.04.004]

2. Zeinyeh W, Esvan YJ, Nauton L, Loaëc N, Meijer L, Théry V, Anizon F, Giraud F, Moreau P..  (2016)  Synthesis and preliminary in vitro kinase inhibition evaluation of new diversely substituted pyrido[3,4-g]quinazoline derivatives.,  26  (17): [PMID:27469128] [10.1016/j.bmcl.2016.07.032]

3. 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