ID: ALA5202895

Max Phase: Preclinical

Molecular Formula: C25H25N5O3

Molecular Weight: 443.51

Representations

Canonical SMILES:  C[C@H](NC(=O)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1)c1ccccc1

Standard InChI:  InChI=1S/C25H25N5O3/c1-17(18-5-3-2-4-6-18)28-25(31)20-8-7-19-15-22(20)33-14-13-32-12-10-26-23-9-11-30-24(29-23)21(19)16-27-30/h2-9,11,15-17H,10,12-14H2,1H3,(H,26,29)(H,28,31)/t17-/m0/s1

Standard InChI Key:  NNYPDLBHTFUSIR-KRWDZBQOSA-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: 443.51

Molecular Weight (Monoisotopic): 443.1957

AlogP: 3.71

#Rotatable Bonds: 3

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: 13.90

CX Basic pKa: 1.17

CX LogP: 3.21

CX LogD: 3.21

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.50

Np Likeness Score: -1.18

References

1. 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(1):

• Scientific Literature