ID: ALA4104971

Max Phase: Preclinical

Molecular Formula: C11H12N6O

Molecular Weight: 244.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1c[nH]c2nc(N)nc(N3CC[C@H](O)C3)c12

Standard InChI:  InChI=1S/C11H12N6O/c12-3-6-4-14-9-8(6)10(16-11(13)15-9)17-2-1-7(18)5-17/h4,7,18H,1-2,5H2,(H3,13,14,15,16)/t7-/m0/s1

Standard InChI Key:  QQFXLXJVJVOVEK-ZETCQYMHSA-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: 244.26

Molecular Weight (Monoisotopic): 244.1073

AlogP: -0.02

#Rotatable Bonds: 1

Polar Surface Area: 114.85

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.02

CX Basic pKa: 6.67

CX LogP: 0.18

CX LogD: 0.10

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.65

Np Likeness Score: -0.93

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