2-(1H-Indol-5-yl)-7-(3,4,5-trimethoxyphenyl)benzo[d]oxazole

ID: ALA4867572

Chembl Id: CHEMBL4867572

PubChem CID: 164623302

Max Phase: Preclinical

Molecular Formula: C24H20N2O4

Molecular Weight: 400.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(-c2cccc3nc(-c4ccc5cc[nH]c5c4)oc23)cc(OC)c1OC

Standard InChI:  InChI=1S/C24H20N2O4/c1-27-20-12-16(13-21(28-2)23(20)29-3)17-5-4-6-18-22(17)30-24(26-18)15-8-7-14-9-10-25-19(14)11-15/h4-13,25H,1-3H3

Standard InChI Key:  GMYRGAIFEGZPLY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4867572

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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: 400.43

Molecular Weight (Monoisotopic): 400.1423

AlogP: 5.67

#Rotatable Bonds: 5

Polar Surface Area: 69.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.02

CX LogP: 4.62

CX LogD: 4.62

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -0.29

References

1. Liu J, Ye W, Xu JP, Wang HT, Li XF, Wang WY, Zhou ZZ..  (2021)  Discovery of novel trimethoxyphenylbenzo[d]oxazoles as dual tubulin/PDE4 inhibitors capable of inducing apoptosis at G2/M phase arrest in glioma and lung cancer cells.,  224  [PMID:34311158] [10.1016/j.ejmech.2021.113700]

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