N-(2-(2,5-dimethoxyphenylamino)-4'-methyl-4,5'-bithiazol-2'-yl)propionamide

ID: ALA4537058

Chembl Id: CHEMBL4537058

Cas Number: 412919-82-5

PubChem CID: 1144688

Max Phase: Preclinical

Molecular Formula: C18H20N4O3S2

Molecular Weight: 404.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1

Standard InChI:  InChI=1S/C18H20N4O3S2/c1-5-15(23)22-18-19-10(2)16(27-18)13-9-26-17(21-13)20-12-8-11(24-3)6-7-14(12)25-4/h6-9H,5H2,1-4H3,(H,20,21)(H,19,22,23)

Standard InChI Key:  JFOPCMLQDWPJEY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4537058

   N-(2-((2,5-Dimethoxyphenyl)amino)-4'-methyl-[4,5'-bithiazol]-2'-yl)propionamide

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: 404.52

Molecular Weight (Monoisotopic): 404.0977

AlogP: 4.68

#Rotatable Bonds: 7

Polar Surface Area: 85.37

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.94

CX Basic pKa: 1.26

CX LogP: 3.88

CX LogD: 3.78

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -1.92

References

1. Piala AT, Akella R, Potts MB, Dudics-Giagnocavo SA, He H, Wei S, White MA, Posner BA, Goldsmith EJ..  (2016)  Discovery of novel TAOK2 inhibitor scaffolds from high-throughput screening.,  26  (16): [PMID:27426302] [10.1016/j.bmcl.2016.07.016]

Source

Source(1):

• Scientific Literature