N-(3-ethynylphenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine

ID: ALA5281903

Chembl Id: CHEMBL5281903

Max Phase: Preclinical

Molecular Formula: C24H26N4O3

Molecular Weight: 418.50

Names and Identifiers

Canonical SMILES:  C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCN4CCOCC4)cc23)c1

Standard InChI:  InChI=1S/C24H26N4O3/c1-3-18-6-4-7-19(14-18)27-24-20-15-23(22(29-2)16-21(20)25-17-26-24)31-11-5-8-28-9-12-30-13-10-28/h1,4,6-7,14-17H,5,8-13H2,2H3,(H,25,26,27)

Standard InChI Key:  WBKHQQZRHCECKK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281903

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 418.50

Molecular Weight (Monoisotopic): 418.2005

AlogP: 3.46

#Rotatable Bonds: 8

Polar Surface Area: 68.74

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.85

CX LogP: 3.16

CX LogD: 3.05

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -1.56

References

1. Bhatia P, Sharma V, Alam O, Manaithiya A, Alam P, Kahksha, Alam MT, Imran M..  (2020)  Novel quinazoline-based EGFR kinase inhibitors: A review focussing on SAR and molecular docking studies (2015-2019).,  204  [PMID:32739648] [10.1016/j.ejmech.2020.112640]

Source

Source(1):

• Scientific Literature