ID: ALA5208840

Max Phase: Preclinical

Molecular Formula: C20H24N4O2S

Molecular Weight: 384.51

Representations

Canonical SMILES:  O=S(=O)(NCCN1CCCCC1)c1ccc(-c2ccnc3[nH]ccc23)cc1

Standard InChI:  InChI=1S/C20H24N4O2S/c25-27(26,23-12-15-24-13-2-1-3-14-24)17-6-4-16(5-7-17)18-8-10-21-20-19(18)9-11-22-20/h4-11,23H,1-3,12-15H2,(H,21,22)

Standard InChI Key:  UAMZPINLTGLXRU-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: 384.51

Molecular Weight (Monoisotopic): 384.1620

AlogP: 2.99

#Rotatable Bonds: 6

Polar Surface Area: 78.09

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.14

CX Basic pKa: 7.39

CX LogP: 2.57

CX LogD: 2.27

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: -1.35

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