ID: ALA4763099

Max Phase: Preclinical

Molecular Formula: C19H25N7

Molecular Weight: 351.46

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCN(CCCNc2ncc3cc4cnccc4c(N)c3n2)CC1

Standard InChI:  InChI=1S/C19H25N7/c1-25-7-9-26(10-8-25)6-2-4-22-19-23-13-15-11-14-12-21-5-3-16(14)17(20)18(15)24-19/h3,5,11-13H,2,4,6-10,20H2,1H3,(H,22,23,24)

Standard InChI Key:  NATLOXGWVZDAHX-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: 351.46

Molecular Weight (Monoisotopic): 351.2171

AlogP: 1.81

#Rotatable Bonds: 5

Polar Surface Area: 83.20

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: 8.06

CX LogP: 0.45

CX LogD: -0.30

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.41

Np Likeness Score: -1.11

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