ID: ALA5274485

Max Phase: Preclinical

Molecular Formula: C22H24ClN7OS

Molecular Weight: 433.54

Representations

Canonical SMILES:  COc1cnc(Nc2ccc(CN3CCNCC3)cn2)nc1-c1ccc2scnc2c1.Cl

Standard InChI:  InChI=1S/C22H23N7OS.ClH/c1-30-18-12-25-22(28-21(18)16-3-4-19-17(10-16)26-14-31-19)27-20-5-2-15(11-24-20)13-29-8-6-23-7-9-29;/h2-5,10-12,14,23H,6-9,13H2,1H3,(H,24,25,27,28);1H

Standard InChI Key:  JWEQKIUQNBLCIY-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: 433.54

Molecular Weight (Monoisotopic): 433.1685

AlogP: 3.31

#Rotatable Bonds: 6

Polar Surface Area: 88.09

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.16

CX Basic pKa: 9.20

CX LogP: 2.86

CX LogD: 1.16

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.48

Np Likeness Score: -1.47

References

1. Yuan K, Shen H, Zheng M, Xia F, Li Q, Chen W, Ji M, Yang H, Zhuang X, Cai Z, Min W, Wang X, Xiao Y, Yang P..  (2023)  Discovery of Potent DYRK2 Inhibitors with High Selectivity, Great Solubility, and Excellent Safety Properties for the Treatment of Prostate Cancer.,  66  (6): [PMID:36800260] [10.1021/acs.jmedchem.3c00106]

Source

Source(1):

• Scientific Literature