ID: ALA3760043

Max Phase: Preclinical

Molecular Formula: C17H13N3O4S

Molecular Weight: 355.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)Nc2ncc(-c3ccc(C(=O)O)nc3)s2)cc1

Standard InChI:  InChI=1S/C17H13N3O4S/c1-24-12-5-2-10(3-6-12)15(21)20-17-19-9-14(25-17)11-4-7-13(16(22)23)18-8-11/h2-9H,1H3,(H,22,23)(H,19,20,21)

Standard InChI Key:  OVQWMMXRNSKSNL-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 355.38

Molecular Weight (Monoisotopic): 355.0627

AlogP: 3.16

#Rotatable Bonds: 5

Polar Surface Area: 101.41

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 0.97

CX Basic pKa: 5.15

CX LogP: 1.42

CX LogD: -0.52

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -1.22

References

1. Ohno H, Minamiguchi D, Nakamura S, Shu K, Okazaki S, Honda M, Misu R, Moriwaki H, Nakanishi S, Oishi S, Kinoshita T, Nakanishi I, Fujii N..  (2016)  Structure-activity relationship study of 4-(thiazol-5-yl)benzoic acid derivatives as potent protein kinase CK2 inhibitors.,  24  (5): [PMID:26850376] [10.1016/j.bmc.2016.01.043]

Source

Source(1):

• Scientific Literature