ID: ALA4759771

Max Phase: Preclinical

Molecular Formula: C16H20N6

Molecular Weight: 296.38

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)CCCNc1ncc2cc3cnccc3c(N)c2n1

Standard InChI:  InChI=1S/C16H20N6/c1-22(2)7-3-5-19-16-20-10-12-8-11-9-18-6-4-13(11)14(17)15(12)21-16/h4,6,8-10H,3,5,7,17H2,1-2H3,(H,19,20,21)

Standard InChI Key:  DMOJZRQEFRSMBQ-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: 296.38

Molecular Weight (Monoisotopic): 296.1749

AlogP: 2.12

#Rotatable Bonds: 5

Polar Surface Area: 79.96

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.40

CX LogP: 0.60

CX LogD: -1.39

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.43

Np Likeness Score: -0.91

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