ID: ALA4073997

Max Phase: Preclinical

Molecular Formula: C12H9ClN4

Molecular Weight: 244.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nccc(-c2c[nH]c3c(Cl)cccc23)n1

Standard InChI:  InChI=1S/C12H9ClN4/c13-9-3-1-2-7-8(6-16-11(7)9)10-4-5-15-12(14)17-10/h1-6,16H,(H2,14,15,17)

Standard InChI Key:  LWHKWBUGFPOHCM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 244.69

Molecular Weight (Monoisotopic): 244.0516

AlogP: 2.86

#Rotatable Bonds: 1

Polar Surface Area: 67.59

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.66

CX Basic pKa: 3.76

CX LogP: 2.64

CX LogD: 2.64

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.69

Np Likeness Score: -0.77

References

1. Shaw SJ, Goff DA, Lin N, Singh R, Li W, McLaughlin J, Baltgalvis KA, Payan DG, Kinsella TM..  (2017)  Developing DYRK inhibitors derived from the meridianins as a means of increasing levels of NFAT in the nucleus.,  27  (11): [PMID:28408219] [10.1016/j.bmcl.2017.03.037]

Source

Source(1):

• Scientific Literature