ID: ALA4458300

Max Phase: Preclinical

Molecular Formula: C16H11BrN2O2S

Molecular Weight: 375.25

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)c1ccc(Nc2nc(-c3cccc(Br)c3)cs2)cc1

Standard InChI:  InChI=1S/C16H11BrN2O2S/c17-12-3-1-2-11(8-12)14-9-22-16(19-14)18-13-6-4-10(5-7-13)15(20)21/h1-9H,(H,18,19)(H,20,21)

Standard InChI Key:  BQIQIDNGQSNUJD-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: 375.25

Molecular Weight (Monoisotopic): 373.9725

AlogP: 5.01

#Rotatable Bonds: 4

Polar Surface Area: 62.22

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.60

CX Basic pKa: 1.93

CX LogP: 5.22

CX LogD: 2.49

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.67

Np Likeness Score: -1.73

References

1. Bestgen B, Kufareva I, Seetoh W, Abell C, Hartmann RW, Abagyan R, Le Borgne M, Filhol O, Cochet C, Lomberget T, Engel M..  (2019)  2-Aminothiazole Derivatives as Selective Allosteric Modulators of the Protein Kinase CK2. 2. Structure-Based Optimization and Investigation of Effects Specific to the Allosteric Mode of Action.,  62  (4): [PMID:30689946] [10.1021/acs.jmedchem.8b01765]

2. Bestgen B, Krimm I, Kufareva I, Kamal AAM, Seetoh WG, Abell C, Hartmann RW, Abagyan R, Cochet C, Le Borgne M, Engel M, Lomberget T..  (2019)  2-Aminothiazole Derivatives as Selective Allosteric Modulators of the Protein Kinase CK2. 1. Identification of an Allosteric Binding Site.,  62  (4): [PMID:30689953] [10.1021/acs.jmedchem.8b01766]

Source

Source(1):

• Scientific Literature