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

ID: ALA4759072

Chembl Id: CHEMBL4759072

PubChem CID: 162658837

Max Phase: Preclinical

Molecular Formula: C24H22ClFN8O4

Molecular Weight: 540.94

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H22ClFN8O4/c1-2-22(35)30-20-9-16-19(27-13-28-24(16)29-14-5-6-18(26)17(25)8-14)10-21(20)38-12-15-11-34(33-31-15)7-3-4-23(36)32-37/h2,5-6,8-11,13,37H,1,3-4,7,12H2,(H,30,35)(H,32,36)(H,27,28,29)

Standard InChI Key:  NYYMSVYTUYTODA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4759072

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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: 540.94

Molecular Weight (Monoisotopic): 540.1437

AlogP: 3.75

#Rotatable Bonds: 11

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: 4.80

CX LogP: 3.09

CX LogD: 3.08

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.13

Np Likeness Score: -1.79

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