(E)-1-[4-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

ID: ALA5186583

Chembl Id: CHEMBL5186583

PubChem CID: 168278620

Max Phase: Preclinical

Molecular Formula: C29H27N5O4

Molecular Weight: 509.57

Names and Identifiers

Canonical SMILES:  CCc1nnc2c(Nc3ccc(C(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)cc3)nc3ccccc3n12

Standard InChI:  InChI=1S/C29H27N5O4/c1-5-26-32-33-29-28(31-21-8-6-7-9-22(21)34(26)29)30-20-13-11-19(12-14-20)23(35)15-10-18-16-24(36-2)27(38-4)25(17-18)37-3/h6-17H,5H2,1-4H3,(H,30,31)/b15-10+

Standard InChI Key:  IFPNFAIDTHYHMR-XNTDXEJSSA-N

Alternative Forms

1. Parent:

   

   ALA5186583

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 509.57

Molecular Weight (Monoisotopic): 509.2063

AlogP: 5.51

#Rotatable Bonds: 9

Polar Surface Area: 99.87

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.96

CX Basic pKa: 1.89

CX LogP: 4.29

CX LogD: 4.29

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.21

Np Likeness Score: -0.98

References

1. Hu L, Fan M, Shi S, Song X, Wang F, He H, Qi B..  (2022)  Dual target inhibitors based on EGFR: Promising anticancer agents for the treatment of cancers (2017-).,  227  [PMID:34749202] [10.1016/j.ejmech.2021.113963]

2. Soltan OM, Shoman ME, Abdel-Aziz SA, Narumi A, Konno H, Abdel-Aziz M..  (2021)  Molecular hybrids: A five-year survey on structures of multiple targeted hybrids of protein kinase inhibitors for cancer therapy.,  225  [PMID:34450497] [10.1016/j.ejmech.2021.113768]

3. Aggarwal R, Sumran G..  (2020)  An insight on medicinal attributes of 1,2,4-triazoles.,  205  [PMID:32771798] [10.1016/j.ejmech.2020.112652]

Source

Source(1):

• Scientific Literature