ID: ALA4866102

Max Phase: Preclinical

Molecular Formula: C22H16N4OS

Molecular Weight: 384.46

Molecule Type: Unknown

Representations

Canonical SMILES:  c1ccc(COc2cccc(-c3nc4sccn4c3-c3ccncn3)c2)cc1

Standard InChI:  InChI=1S/C22H16N4OS/c1-2-5-16(6-3-1)14-27-18-8-4-7-17(13-18)20-21(19-9-10-23-15-24-19)26-11-12-28-22(26)25-20/h1-13,15H,14H2

Standard InChI Key:  GKFYUJHVBXYBEI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 384.46

Molecular Weight (Monoisotopic): 384.1045

AlogP: 5.10

#Rotatable Bonds: 5

Polar Surface Area: 52.31

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.66

CX LogP: 4.42

CX LogD: 4.42

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.42

Np Likeness Score: -1.70

References

1. Zaraei SO, Sbenati RM, Alach NN, Anbar HS, El-Gamal R, Tarazi H, Shehata MK, Abdel-Maksoud MS, Oh CH, El-Gamal MI..  (2021)  Discovery of first-in-class imidazothiazole-based potent and selective ErbB4 (HER4) kinase inhibitors.,  224  [PMID:34237622] [10.1016/j.ejmech.2021.113674]

Source

Source(1):

• Scientific Literature