ID: ALA5177862

Max Phase: Preclinical

Molecular Formula: C18H12N2O4S

Molecular Weight: 352.37

Representations

Canonical SMILES:  COc1ccc2sc(NC(=O)c3cc(=O)c4ccccc4o3)nc2c1

Standard InChI:  InChI=1S/C18H12N2O4S/c1-23-10-6-7-16-12(8-10)19-18(25-16)20-17(22)15-9-13(21)11-4-2-3-5-14(11)24-15/h2-9H,1H3,(H,19,20,22)

Standard InChI Key:  VTOJORIPAMCXLC-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: 352.37

Molecular Weight (Monoisotopic): 352.0518

AlogP: 3.66

#Rotatable Bonds: 3

Polar Surface Area: 81.43

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.51

CX Basic pKa:

CX LogP: 3.40

CX LogD: 3.17

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.61

Np Likeness Score: -1.60

References

1. Wang Q, Hu X, Shi W, Long H, Wang H..  (2022)  Design, synthesis and biological evaluation of chromone derivatives as novel protein kinase CK2 inhibitors.,  69  [PMID:35580724] [10.1016/j.bmcl.2022.128799]

Source

Source(1):

• Scientific Literature