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

ID: ALA4758842

Chembl Id: CHEMBL4758842

PubChem CID: 162657735

Max Phase: Preclinical

Molecular Formula: C30H26ClFN8O5

Molecular Weight: 633.04

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H26ClFN8O5/c1-2-28(41)36-25-12-22-24(13-27(25)45-16-21-14-40(39-37-21)9-8-29(42)38-43)33-17-34-30(22)35-20-6-7-26(23(31)11-20)44-15-18-4-3-5-19(32)10-18/h2-7,10-14,17,43H,1,8-9,15-16H2,(H,36,41)(H,38,42)(H,33,34,35)

Standard InChI Key:  WUOFCZPJKYPFBV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4758842

   ---

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: 633.04

Molecular Weight (Monoisotopic): 632.1699

AlogP: 4.94

#Rotatable Bonds: 13

Polar Surface Area: 165.41

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.89

CX Basic pKa: 4.86

CX LogP: 4.37

CX LogD: 4.35

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.08

Np Likeness Score: -1.68

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