N-(6-bromonaphthalen-2-yl)-6-fluoroquinazolin-4-amine

ID: ALA5281227

Max Phase: Preclinical

Molecular Formula: C18H11BrFN3

Molecular Weight: 368.21

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  Fc1ccc2ncnc(Nc3ccc4cc(Br)ccc4c3)c2c1

Standard InChI:  InChI=1S/C18H11BrFN3/c19-13-3-1-12-8-15(5-2-11(12)7-13)23-18-16-9-14(20)4-6-17(16)21-10-22-18/h1-10H,(H,21,22,23)

Standard InChI Key:  YBXZQZFKQKGWMD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -2.1365   -0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246   -0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246   -1.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8511   -1.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029   -0.8247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047   -1.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068   -2.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    0.4129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657   -0.4109    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    0.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389    2.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    0.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657    2.0624    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  3  7  1  0
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  4 10  1  0
  7 11  1  0
 11 12  1  0
  1 13  1  0
 14 12  2  0
 15 14  1  0
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 12 18  1  0
 16 19  1  0
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 21 20  1  0
 22 21  2  0
 17 22  1  0
 20 23  1  0
M  END

Alternative Forms

  1. Parent:

    ALA5281227

    ---

Associated Targets(Human)

PC-9 (1037 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 368.21Molecular Weight (Monoisotopic): 367.0120AlogP: 5.43#Rotatable Bonds: 2
Polar Surface Area: 37.81Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 3.14CX LogP: 5.36CX LogD: 5.36
Aromatic Rings: 4Heavy Atoms: 23QED Weighted: 0.51Np Likeness Score: -1.51

References

1. Elsocht M, Giron P, De Grève J, Ballet S..  (2023)  Second generation Spautin-1 analogues targeting EGFR-mutant non-small cell lung cancer cells.,  79  [PMID:36410591] [10.1016/j.bmcl.2022.129066]

Source