ID: ALA5203616

Max Phase: Preclinical

Molecular Formula: C17H19N3O3S

Molecular Weight: 345.42

Representations

Canonical SMILES:  CC(C)(O)CNS(=O)(=O)c1ccc(-c2ccnc3[nH]ccc23)cc1

Standard InChI:  InChI=1S/C17H19N3O3S/c1-17(2,21)11-20-24(22,23)13-5-3-12(4-6-13)14-7-9-18-16-15(14)8-10-19-16/h3-10,20-21H,11H2,1-2H3,(H,18,19)

Standard InChI Key:  SFDUNPSOWZSVMT-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: 345.42

Molecular Weight (Monoisotopic): 345.1147

AlogP: 2.28

#Rotatable Bonds: 5

Polar Surface Area: 95.08

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.13

CX Basic pKa: 3.44

CX LogP: 1.71

CX LogD: 1.71

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.66

Np Likeness Score: -0.77

References

1. Baumann G, Meckel T, Böhm K, Shih YH, Dickhaut M, Reichardt T, Pilakowski J, Pehl U, Schmidt B..  (2022)  Illuminating a Dark Kinase: Structure-Guided Design, Synthesis, and Evaluation of a Potent Nek1 Inhibitor and Its Effects on the Embryonic Zebrafish Pronephros.,  65  (2.0): [PMID:35081715] [10.1021/acs.jmedchem.0c02118]

Source

Source(1):

• Scientific Literature