ID: ALA5197075

Max Phase: Preclinical

Molecular Formula: C19H22N4O3S

Molecular Weight: 386.48

Representations

Canonical SMILES:  O=S(=O)(NCCN1CCOCC1)c1ccc(-c2ccnc3[nH]ccc23)cc1

Standard InChI:  InChI=1S/C19H22N4O3S/c24-27(25,22-9-10-23-11-13-26-14-12-23)16-3-1-15(2-4-16)17-5-7-20-19-18(17)6-8-21-19/h1-8,22H,9-14H2,(H,20,21)

Standard InChI Key:  OPHVXVMXQQZEKA-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: 386.48

Molecular Weight (Monoisotopic): 386.1413

AlogP: 1.84

#Rotatable Bonds: 6

Polar Surface Area: 87.32

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: 5.25

CX LogP: 1.50

CX LogD: 1.50

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: -1.53

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