ID: ALA4104970

Max Phase: Preclinical

Molecular Formula: C13H9N5O

Molecular Weight: 251.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1c[nH]c2nc(N)nc(-c3ccc(O)cc3)c12

Standard InChI:  InChI=1S/C13H9N5O/c14-5-8-6-16-12-10(8)11(17-13(15)18-12)7-1-3-9(19)4-2-7/h1-4,6,19H,(H3,15,16,17,18)

Standard InChI Key:  MIUAEOAFMQTRDO-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: 251.25

Molecular Weight (Monoisotopic): 251.0807

AlogP: 1.78

#Rotatable Bonds: 1

Polar Surface Area: 111.61

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.15

CX Basic pKa: 5.00

CX LogP: 1.95

CX LogD: 1.94

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.61

Np Likeness Score: -0.39

References

1. Anthony NG, Baiget J, Berretta G, Boyd M, Breen D, Edwards J, Gamble C, Gray AI, Harvey AL, Hatziieremia S, Ho KH, Huggan JK, Lang S, Llona-Minguez S, Luo JL, McIntosh K, Paul A, Plevin RJ, Robertson MN, Scott R, Suckling CJ, Sutcliffe OB, Young LC, Mackay SP..  (2017)  Inhibitory Kappa B Kinase α (IKKα) Inhibitors That Recapitulate Their Selectivity in Cells against Isoform-Related Biomarkers.,  60  (16): [PMID:28737909] [10.1021/acs.jmedchem.7b00484]

Source

Source(1):

• Scientific Literature