CK156

ID: ALA5087558

Chembl Id: CHEMBL5087558

PubChem CID: 162623416

Max Phase: Preclinical

Molecular Formula: C21H25N5O3

Molecular Weight: 395.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)NC(=O)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1

Standard InChI:  InChI=1S/C21H25N5O3/c1-21(2,3)25-20(27)15-5-4-14-12-17(15)29-11-10-28-9-7-22-18-6-8-26-19(24-18)16(14)13-23-26/h4-6,8,12-13H,7,9-11H2,1-3H3,(H,22,24)(H,25,27)

Standard InChI Key:  YCFFONJEHNSECY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5087558

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: Yes

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 395.46

Molecular Weight (Monoisotopic): 395.1957

AlogP: 2.75

#Rotatable Bonds: 1

Polar Surface Area: 89.78

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.17

CX LogP: 2.12

CX LogD: 2.12

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.66

Np Likeness Score: -1.20

References

1. EUbOPEN.  (2022)  ITC assay results for EUbOPEN Chemical Probe Library,  [10.6019/CHEMBL5069381]

2. Kurz CG, Preuss F, Tjaden A, Cusack M, Amrhein JA, Chatterjee D, Mathea S, Berger LM, Berger BT, Krämer A, Weller M, Weiss T, Müller S, Knapp S, Hanke T..  (2022)  Illuminating the Dark: Highly Selective Inhibition of Serine/Threonine Kinase 17A with Pyrazolo[1,5-a]pyrimidine-Based Macrocycles.,  65  (11.0): [PMID:35608370] [10.1021/acs.jmedchem.2c00173]

Source

Source(2):

• Scientific Literature
• EUbOPEN Chemogenomic Library