4-(3-(2-Aminopyrimidin-4-yl)-1H-indol-5-yl)-2-methylbut-3-yn-2-ol

ID: ALA5181163

Chembl Id: CHEMBL5181163

PubChem CID: 167714236

Max Phase: Preclinical

Molecular Formula: C17H16N4O

Molecular Weight: 292.34

Names and Identifiers

Canonical SMILES:  CC(C)(O)C#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1

Standard InChI:  InChI=1S/C17H16N4O/c1-17(2,22)7-5-11-3-4-14-12(9-11)13(10-20-14)15-6-8-19-16(18)21-15/h3-4,6,8-10,20,22H,1-2H3,(H2,18,19,21)

Standard InChI Key:  YYAZUVAPGBAUDQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5181163

   ---

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

Calculated Properties

Molecular Weight: 292.34

Molecular Weight (Monoisotopic): 292.1324

AlogP: 2.33

#Rotatable Bonds: 1

Polar Surface Area: 87.82

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.68

CX Basic pKa: 3.79

CX LogP: 2.44

CX LogD: 2.43

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.60

Np Likeness Score: -0.44

References

1. Drewry DH, Potjewyd FM, Bayati A, Smith JL, Dickmander RJ, Howell S, Taft-Benz S, Min SM, Hossain MA, Heise M, McPherson PS, Moorman NJ, Axtman AD..  (2022)  Identification and Utilization of a Chemical Probe to Interrogate the Roles of PIKfyve in the Lifecycle of β-Coronaviruses.,  65  (19.0): [PMID:36111834] [10.1021/acs.jmedchem.2c00697]

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