3(5)-chloro-3(4)-fluoro-17-methoxy-4,7,10-trioxa-2-aza-1(4,6)-quinazolina-3(1,2)-benzenacyclodecaphane

ID: ALA5182465

Chembl Id: CHEMBL5182465

PubChem CID: 166176964

Max Phase: Preclinical

Molecular Formula: C19H17ClFN3O4

Molecular Weight: 405.81

Names and Identifiers

Canonical SMILES:  COc1cc2ncnc3c2cc1OCCOCCOc1cc(F)c(Cl)cc1N3

Standard InChI:  InChI=1S/C19H17ClFN3O4/c1-25-17-9-14-11-6-18(17)28-5-3-26-2-4-27-16-8-13(21)12(20)7-15(16)24-19(11)23-10-22-14/h6-10H,2-5H2,1H3,(H,22,23,24)

Standard InChI Key:  AUQWYJACINWNEL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5182465

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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: 405.81

Molecular Weight (Monoisotopic): 405.0892

AlogP: 3.96

#Rotatable Bonds: 1

Polar Surface Area: 74.73

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.54

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.66

Np Likeness Score: -0.85

References

1. Amrhein JA, Beyett TS, Feng WW, Krämer A, Weckesser J, Schaeffner IK, Rana JK, Jänne PA, Eck MJ, Knapp S, Hanke T..  (2022)  Macrocyclization of Quinazoline-Based EGFR Inhibitors Leads to Exclusive Mutant Selectivity for EGFR L858R and Del19.,  65  (23.0): [PMID:36384036] [10.1021/acs.jmedchem.2c01041]

Source

Source(1):

• Scientific Literature