N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[3-(ethyloxy)propyl]-4-oxo-2-thioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide

ID: ALA3715362

Chembl Id: CHEMBL3715362

Cas Number: 422281-45-6

PubChem CID: 5199574

Max Phase: Preclinical

Molecular Formula: C23H25N3O5S

Molecular Weight: 455.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOCCCn1c(=S)[nH]c2cc(C(=O)NCC3COc4ccccc4O3)ccc2c1=O

Standard InChI:  InChI=1S/C23H25N3O5S/c1-2-29-11-5-10-26-22(28)17-9-8-15(12-18(17)25-23(26)32)21(27)24-13-16-14-30-19-6-3-4-7-20(19)31-16/h3-4,6-9,12,16H,2,5,10-11,13-14H2,1H3,(H,24,27)(H,25,32)

Standard InChI Key:  CMHKKTGCFWZUEZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3715362

   N-((2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-3-(3-ethoxypropyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide

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: 455.54

Molecular Weight (Monoisotopic): 455.1515

AlogP: 3.06

#Rotatable Bonds: 8

Polar Surface Area: 94.58

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.91

CX Basic pKa:

CX LogP: 3.33

CX LogD: 2.78

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -1.31

References

1.  (2007)  Tao Kinase Modulators And Method Of Use, 

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
• Patent Bioactivity Data