4-(4-(((6-Acrylamido-4-((3-chloro-4-((2-fluorobenzyl)oxy)phenyl)amino)quinazolin-7-yl)oxy)methyl)-1H-1,2,3-triazol-1-yl)-N-hydroxybutanamide

ID: ALA4794670

Chembl Id: CHEMBL4794670

PubChem CID: 162673188

Max Phase: Preclinical

Molecular Formula: C31H28ClFN8O5

Molecular Weight: 647.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCc1cn(CCCC(=O)NO)nn1

Standard InChI:  InChI=1S/C31H28ClFN8O5/c1-2-29(42)37-26-13-23-25(14-28(26)46-17-22-15-41(40-38-22)10-4-7-30(43)39-44)34-18-35-31(23)36-21-8-9-27(24(32)12-21)45-16-19-5-3-6-20(33)11-19/h2-3,5-6,8-9,11-15,18,44H,1,4,7,10,16-17H2,(H,37,42)(H,39,43)(H,34,35,36)

Standard InChI Key:  RXCJZPBISMXQDN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4794670

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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: 647.07

Molecular Weight (Monoisotopic): 646.1855

AlogP: 5.33

#Rotatable Bonds: 14

Polar Surface Area: 165.41

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.91

CX Basic pKa: 4.86

CX LogP: 4.66

CX LogD: 4.64

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.07

Np Likeness Score: -1.62

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