3-((4-(3-Nitrophenyl)thiazol-2-yl)amino)benzoic acid

ID: ALA4557432

Chembl Id: CHEMBL4557432

Cas Number: 443747-52-2

PubChem CID: 779228

Max Phase: Preclinical

Molecular Formula: C16H11N3O4S

Molecular Weight: 341.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1

Standard InChI:  InChI=1S/C16H11N3O4S/c20-15(21)11-4-1-5-12(7-11)17-16-18-14(9-24-16)10-3-2-6-13(8-10)19(22)23/h1-9H,(H,17,18)(H,20,21)

Standard InChI Key:  KYJUPOUIAXBNDS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4557432

   3-((4-(3-Nitrophenyl)thiazol-2-yl)amino)benzoic acid

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

Calculated Properties

Molecular Weight: 341.35

Molecular Weight (Monoisotopic): 341.0470

AlogP: 4.16

#Rotatable Bonds: 5

Polar Surface Area: 105.36

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.74

CX Basic pKa: 2.03

CX LogP: 4.39

CX LogD: 1.78

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.53

Np Likeness Score: -1.95

References

1. 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