ID: ALA4796125

Max Phase: Preclinical

Molecular Formula: C15H12N6O

Molecular Weight: 292.30

Molecule Type: Unknown

Representations

Canonical SMILES:  C#Cc1nc(Nc2cccc(C(=O)NC)c2)nc2[nH]cnc12

Standard InChI:  InChI=1S/C15H12N6O/c1-3-11-12-13(18-8-17-12)21-15(20-11)19-10-6-4-5-9(7-10)14(22)16-2/h1,4-8H,2H3,(H,16,22)(H2,17,18,19,20,21)

Standard InChI Key:  INNROAIAYWDLLH-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: 292.30

Molecular Weight (Monoisotopic): 292.1073

AlogP: 1.44

#Rotatable Bonds: 3

Polar Surface Area: 95.59

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.60

CX Basic pKa: 2.19

CX LogP: 1.43

CX LogD: 1.43

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.63

Np Likeness Score: -1.39

References

1. Matheson, Christopher J., Coxon, Christopher R., Bayliss, Richard, Boxall, Kathy, Carbain, Benoit, Fry, Andrew M., Hardcastle, Ian R., Harnor, Suzannah J., Mas-Droux, Corine, Newell, David R., Richards, Mark W., Sivaprakasam, Mangaleswaran, Turner, David, Griffin, Roger J., Golding, Bernard T., Cano, Celine.  (2020)  2-Arylamino-6-ethynylpurines are cysteine-targeting irreversible inhibitors of Nek2 kinase,  11  (6): [PMID:33479670] [10.1039/d0md00074d]

Source

Source(1):

• Scientific Literature