ID: ALA4755373

Max Phase: Preclinical

Molecular Formula: C18H23N7

Molecular Weight: 337.43

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCN(CCNc2ncc3cc4cnccc4c(N)c3n2)CC1

Standard InChI:  InChI=1S/C18H23N7/c1-24-6-8-25(9-7-24)5-4-21-18-22-12-14-10-13-11-20-3-2-15(13)16(19)17(14)23-18/h2-3,10-12H,4-9,19H2,1H3,(H,21,22,23)

Standard InChI Key:  QTONLEAATBOFQB-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: 337.43

Molecular Weight (Monoisotopic): 337.2015

AlogP: 1.42

#Rotatable Bonds: 4

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: 7.88

CX LogP: 0.39

CX LogD: -0.22

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.55

Np Likeness Score: -1.16

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