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

ID: ALA4744985

Chembl Id: CHEMBL4744985

PubChem CID: 162648529

Max Phase: Preclinical

Molecular Formula: C25H24ClFN8O4

Molecular Weight: 554.97

Molecule Type: Unknown

Names and Identifiers

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

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

Standard InChI Key:  SFSNVFCNLQLQLX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4744985

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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: 4.80

CX LogP: 3.53

CX LogD: 3.52

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.09

Np Likeness Score: -1.72

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