ID: ALA5197360

Max Phase: Preclinical

Molecular Formula: C17H17N3O4S

Molecular Weight: 359.41

Representations

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

Standard InChI:  InChI=1S/C17H17N3O4S/c1-12(21)24-11-10-20-25(22,23)14-4-2-13(3-5-14)15-6-8-18-17-16(15)7-9-19-17/h2-9,20H,10-11H2,1H3,(H,18,19)

Standard InChI Key:  IONJGLRMLNKQBY-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: 359.41

Molecular Weight (Monoisotopic): 359.0940

AlogP: 2.07

#Rotatable Bonds: 6

Polar Surface Area: 101.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.14

CX Basic pKa: 3.44

CX LogP: 1.45

CX LogD: 1.45

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.52

Np Likeness Score: -0.84

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