SID4263243

ID: ALA1448756

Chembl Id: CHEMBL1448756

PubChem CID: 2946767

Max Phase: Preclinical

Molecular Formula: C21H18N2O5

Molecular Weight: 378.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCC1COc2ccccc2O1)c1ccc(NC(=O)c2ccco2)cc1

Standard InChI:  InChI=1S/C21H18N2O5/c24-20(22-12-16-13-27-17-4-1-2-5-18(17)28-16)14-7-9-15(10-8-14)23-21(25)19-6-3-11-26-19/h1-11,16H,12-13H2,(H,22,24)(H,23,25)

Standard InChI Key:  RCBVVLCKTHDFDY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1448756

   N-(4-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]carbonyl}phenyl)-2-furamide

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: 378.38

Molecular Weight (Monoisotopic): 378.1216

AlogP: 3.10

#Rotatable Bonds: 5

Polar Surface Area: 89.80

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.77

CX Basic pKa:

CX LogP: 2.57

CX LogD: 2.57

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.71

Np Likeness Score: -1.26

References

1. PubChem BioAssay data set, 

2. 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(2):

• Scientific Literature
• PubChem BioAssays