N-(4-((3-chloro-4-fluorophenyl)amino)-7-((1-(3-(hydroxyamino)-3-oxopropyl)-1H-1,2,3-triazol-4-yl)methoxy)quinazolin-6-yl)acrylamide

ID: ALA4793338

Chembl Id: CHEMBL4793338

PubChem CID: 162673495

Max Phase: Preclinical

Molecular Formula: C23H20ClFN8O4

Molecular Weight: 526.92

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H20ClFN8O4/c1-2-21(34)29-19-8-15-18(26-12-27-23(15)28-13-3-4-17(25)16(24)7-13)9-20(19)37-11-14-10-33(32-30-14)6-5-22(35)31-36/h2-4,7-10,12,36H,1,5-6,11H2,(H,29,34)(H,31,35)(H,26,27,28)

Standard InChI Key:  DUPJQTWIYRCOHX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4793338

   ---

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: 526.92

Molecular Weight (Monoisotopic): 526.1280

AlogP: 3.36

#Rotatable Bonds: 10

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: 8.89

CX Basic pKa: 4.80

CX LogP: 2.80

CX LogD: 2.79

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.14

Np Likeness Score: -1.87

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