N-(2,2-Difluoro-5H-[1,3]dioxolo[4',5':4,5]benzo[1,2-d]imidazol-6-yl)-3-methoxybenzamide

ID: ALA3337846

Chembl Id: CHEMBL3337846

PubChem CID: 72721921

Max Phase: Preclinical

Molecular Formula: C16H11F2N3O4

Molecular Weight: 347.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1

Standard InChI:  InChI=1S/C16H11F2N3O4/c1-23-9-4-2-3-8(5-9)14(22)21-15-19-10-6-12-13(7-11(10)20-15)25-16(17,18)24-12/h2-7H,1H3,(H2,19,20,21,22)

Standard InChI Key:  KIXUMWAIYCKDQQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3337846

   N-(2,2-Difluoro-5H-1,3-dioxolo[4,5-f]benzoimidazole-6-yl)-3-methoxybenzamide

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

Calculated Properties

Molecular Weight: 347.28

Molecular Weight (Monoisotopic): 347.0718

AlogP: 3.15

#Rotatable Bonds: 3

Polar Surface Area: 85.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.98

CX Basic pKa: 2.88

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.76

Np Likeness Score: -1.28

References

1. Richter J, Bischof J, Zaja M, Kohlhof H, Othersen O, Vitt D, Alscher V, Pospiech I, García-Reyes B, Berg S, Leban J, Knippschild U..  (2014)  Difluoro-dioxolo-benzoimidazol-benzamides as potent inhibitors of CK1δ and ε with nanomolar inhibitory activity on cancer cell proliferation.,  57  (19): [PMID:25191940] [10.1021/jm500600b]

Source

Source(1):

• Scientific Literature