Afatinib

ID: ALA4759112

Chembl Id: CHEMBL4759112

PubChem CID: 162657752

Max Phase: Preclinical

Molecular Formula: C24H25ClFN5O3

Molecular Weight: 485.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C/C=C/C(=O)Nc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O[C@@H]1CCOC1

Standard InChI:  InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-12-20-17(11-22(21)34-16-7-9-33-13-16)24(28-14-27-20)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m1/s1

Standard InChI Key:  WRUDTZAASVCWAT-QDLOVBKTSA-N

Alternative Forms

1. Parent:

   

   ALA4759112

   ---

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: 485.95

Molecular Weight (Monoisotopic): 485.1630

AlogP: 4.39

#Rotatable Bonds: 8

Polar Surface Area: 88.61

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.16

CX Basic pKa: 8.81

CX LogP: 3.76

CX LogD: 2.34

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -1.13

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