ID: ALA5087558

Max Phase: Preclinical

Molecular Formula: C21H25N5O3

Molecular Weight: 395.46

Molecule Type: Unknown

Representations

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

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

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: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

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