ID: ALA4791275

Max Phase: Preclinical

Molecular Formula: C18H20N6O3

Molecular Weight: 368.40

Molecule Type: Unknown

Representations

Canonical SMILES:  O=[N+]([O-])c1c2ccncc2cc2cnc(NCCCN3CCOCC3)nc12

Standard InChI:  InChI=1S/C18H20N6O3/c25-24(26)17-15-2-4-19-11-13(15)10-14-12-21-18(22-16(14)17)20-3-1-5-23-6-8-27-9-7-23/h2,4,10-12H,1,3,5-9H2,(H,20,21,22)

Standard InChI Key:  WHJPKAMVJZBLON-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: 368.40

Molecular Weight (Monoisotopic): 368.1597

AlogP: 2.22

#Rotatable Bonds: 6

Polar Surface Area: 106.31

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.88

CX LogP: 1.15

CX LogD: 1.03

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.31

Np Likeness Score: -1.42

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