ID: ALA5290252

Max Phase: Preclinical

Molecular Formula: C17H17N5O

Molecular Weight: 307.36

Representations

Canonical SMILES:  Cn1nc(-c2ccnc(N)n2)c2cc(C#CC(C)(C)O)ccc21

Standard InChI:  InChI=1S/C17H17N5O/c1-17(2,23)8-6-11-4-5-14-12(10-11)15(21-22(14)3)13-7-9-19-16(18)20-13/h4-5,7,9-10,23H,1-3H3,(H2,18,19,20)

Standard InChI Key:  QOLYGQOTGMKVNP-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 307.36

Molecular Weight (Monoisotopic): 307.1433

AlogP: 1.73

#Rotatable Bonds: 1

Polar Surface Area: 89.85

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.71

CX Basic pKa: 2.79

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.67

Np Likeness Score: -0.92

References

1. Halkina T, Henderson JL, Lin EY, Himmelbauer MK, Jones JH, Nevalainen M, Feng J, King K, Rooney M, Johnson JL, Marcotte DJ, Chodaparambil JV, Kumar PR, Patterson TA, Murugan P, Schuman E, Wong L, Hesson T, Lamore S, Bao C, Calhoun M, Certo H, Amaral B, Dillon GM, Gilfillan R, de Turiso FG..  (2021)  Discovery of Potent and Brain-Penetrant Tau Tubulin Kinase 1 (TTBK1) Inhibitors that Lower Tau Phosphorylation In Vivo.,  64  (9.0): [PMID:33944571] [10.1021/acs.jmedchem.1c00382]

2. Halkina T, Henderson JL, Lin EY, Himmelbauer MK, Jones JH, Nevalainen M, Feng J, King K, Rooney M, Johnson JL, Marcotte DJ, Chodaparambil JV, Kumar PR, Patterson TA, Murugan P, Schuman E, Wong L, Hesson T, Lamore S, Bao C, Calhoun M, Certo H, Amaral B, Dillon GM, Gilfillan R, de Turiso FG..  (2021)  Discovery of Potent and Brain-Penetrant Tau Tubulin Kinase 1 (TTBK1) Inhibitors that Lower Tau Phosphorylation In Vivo.,  64  (9.0): [PMID:33944571] [10.1021/acs.jmedchem.1c00382]

Source

Source(1):

• Scientific Literature