ID: ALA4748345

Max Phase: Preclinical

Molecular Formula: C18H22N6O

Molecular Weight: 338.42

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1c2ccncc2cc2cnc(NCCCN3CCOCC3)nc12

Standard InChI:  InChI=1S/C18H22N6O/c19-16-15-2-4-20-11-13(15)10-14-12-22-18(23-17(14)16)21-3-1-5-24-6-8-25-9-7-24/h2,4,10-12H,1,3,5-9,19H2,(H,21,22,23)

Standard InChI Key:  LRBZZLHCFITOFC-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: 338.42

Molecular Weight (Monoisotopic): 338.1855

AlogP: 1.89

#Rotatable Bonds: 5

Polar Surface Area: 89.19

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.93

CX LogP: 0.38

CX LogD: 0.25

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.42

Np Likeness Score: -1.24

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