6-Methoxy-2-(2-(3,4,5-trimethoxyphenyl)pyridin-3-yl)benzo[d]oxazole

ID: ALA4646236

Chembl Id: CHEMBL4646236

PubChem CID: 156019791

Max Phase: Preclinical

Molecular Formula: C22H20N2O5

Molecular Weight: 392.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2nc(-c3cccnc3-c3cc(OC)c(OC)c(OC)c3)oc2c1

Standard InChI:  InChI=1S/C22H20N2O5/c1-25-14-7-8-16-17(12-14)29-22(24-16)15-6-5-9-23-20(15)13-10-18(26-2)21(28-4)19(11-13)27-3/h5-12H,1-4H3

Standard InChI Key:  NDUYEOMPBRUWEH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4646236

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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: 392.41

Molecular Weight (Monoisotopic): 392.1372

AlogP: 4.59

#Rotatable Bonds: 6

Polar Surface Area: 75.84

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.35

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -0.62

References

1. He J, Zhang M, Tang L, Liu J, Zhong J, Wang W, Xu JP, Wang HT, Li XF, Zhou ZZ..  (2020)  Synthesis, Biological Evaluation, and Molecular Docking of Arylpyridines as Antiproliferative Agent Targeting Tubulin.,  11  (8): [PMID:32832031] [10.1021/acsmedchemlett.0c00278]

2. Li X, Wu H, Feng KW, Xu J, Wu S, Zhou ZZ, Li XF..  (2022)  Discovery of polymethoxyphenyl-pyridines bearing amino side chains as tubulin colchicine-binding site inhibitors.,  73  [PMID:36150341] [10.1016/j.bmc.2022.117007]

Source

Source(1):

• Scientific Literature