5-(4-(((6-Acrylamido-4-((3-chloro-2-fluorophenyl)amino)quinazolin-7-yl)oxy)methyl)-1H-1,2,3-triazol-1-yl)-N-hydroxypentanamide

ID: ALA4783641

Chembl Id: CHEMBL4783641

PubChem CID: 162666199

Max Phase: Preclinical

Molecular Formula: C25H24ClFN8O4

Molecular Weight: 554.97

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCc1cn(CCCCC(=O)NO)nn1

Standard InChI:  InChI=1S/C25H24ClFN8O4/c1-2-22(36)30-20-10-16-19(28-14-29-25(16)31-18-7-5-6-17(26)24(18)27)11-21(20)39-13-15-12-35(34-32-15)9-4-3-8-23(37)33-38/h2,5-7,10-12,14,38H,1,3-4,8-9,13H2,(H,30,36)(H,33,37)(H,28,29,31)

Standard InChI Key:  ATEKSUDRIVWTTK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4783641

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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: 554.97

Molecular Weight (Monoisotopic): 554.1593

AlogP: 4.14

#Rotatable Bonds: 12

Polar Surface Area: 156.18

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.91

CX Basic pKa: 4.29

CX LogP: 3.53

CX LogD: 3.52

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.09

Np Likeness Score: -1.57

References

1. Zhao L,Fan T,Shi Z,Ding C,Zhang C,Yuan Z,Sun Q,Tan C,Chu B,Jiang Y.  (2021)  Design, synthesis and evaluation of novel ErbB/HDAC multitargeted inhibitors with selectivity in EGFR mutant cell lines.,  213  [PMID:33493830] [10.1016/j.ejmech.2021.113173]

Source

Source(1):

• Scientific Literature