6-methoxy-7-((1-methylpiperidin-4-yl)methoxy)-N-(4-phenoxyphenyl)quinazolin-4-amine

ID: ALA5284848

Chembl Id: CHEMBL5284848

Max Phase: Preclinical

Molecular Formula: C28H30N4O3

Molecular Weight: 470.57

Names and Identifiers

Canonical SMILES:  COc1cc2c(Nc3ccc(Oc4ccccc4)cc3)ncnc2cc1OCC1CCN(C)CC1

Standard InChI:  InChI=1S/C28H30N4O3/c1-32-14-12-20(13-15-32)18-34-27-17-25-24(16-26(27)33-2)28(30-19-29-25)31-21-8-10-23(11-9-21)35-22-6-4-3-5-7-22/h3-11,16-17,19-20H,12-15,18H2,1-2H3,(H,29,30,31)

Standard InChI Key:  OGARAQZJFVUHBN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5284848

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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: 470.57

Molecular Weight (Monoisotopic): 470.2318

AlogP: 5.89

#Rotatable Bonds: 8

Polar Surface Area: 68.74

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.13

CX LogP: 5.13

CX LogD: 3.40

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: -0.89

References

1. Dou D, Wang J, Qiao Y, Wumaier G, Sha W, Li W, Mei W, Yang T, Zhang C, He H, Wang C, Chu L, Sun B, Su R, Ma X, Gong M, Xie L, Jiang W, Diao Y, Zhu L, Zhao Z, Chen Z, Xu Y, Li S, Li H..  (2022)  Discovery and optimization of 4-anilinoquinazoline derivatives spanning ATP binding site and allosteric site as effective EGFR-C797S inhibitors.,  244  [PMID:36279692] [10.1016/j.ejmech.2022.114856]

Source

Source(1):

• Scientific Literature