N-(2-Propenamide)-7-methoxy-6-[3-(4-morpholinyl)propoxy]-4-quinazolinamine

ID: ALA5283875

Chembl Id: CHEMBL5283875

Max Phase: Preclinical

Molecular Formula: C24H27N5O4

Molecular Weight: 449.51

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1ccccc1Nc1ncnc2cc(OC)c(OCCN3CCOCC3)cc12

Standard InChI:  InChI=1S/C24H27N5O4/c1-3-23(30)27-18-6-4-5-7-19(18)28-24-17-14-22(21(31-2)15-20(17)25-16-26-24)33-13-10-29-8-11-32-12-9-29/h3-7,14-16H,1,8-13H2,2H3,(H,27,30)(H,25,26,28)

Standard InChI Key:  NEWANAUWTDNRAU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283875

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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: 449.51

Molecular Weight (Monoisotopic): 449.2063

AlogP: 3.22

#Rotatable Bonds: 9

Polar Surface Area: 97.84

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.20

CX LogP: 2.94

CX LogD: 2.91

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.48

Np Likeness Score: -1.16

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