N2-Benzyl-N4-(3-ethynylphenyl)-6,7-dimethoxyquinazoline-2,4-diamine

ID: ALA2148041

PubChem CID: 71449338

Max Phase: Preclinical

Molecular Formula: C25H22N4O2

Molecular Weight: 410.48

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  C#Cc1cccc(Nc2nc(NCc3ccccc3)nc3cc(OC)c(OC)cc23)c1

Standard InChI:  InChI=1S/C25H22N4O2/c1-4-17-11-8-12-19(13-17)27-24-20-14-22(30-2)23(31-3)15-21(20)28-25(29-24)26-16-18-9-6-5-7-10-18/h1,5-15H,16H2,2-3H3,(H2,26,27,28,29)

Standard InChI Key:  GLNOFHHGOQCQNQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    8.7972  -23.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5101  -22.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5073  -22.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7858  -21.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0759  -22.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9214  -20.8301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6369  -20.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6321  -19.5845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158  -19.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3533  -20.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114  -18.3516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0485  -17.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3263  -16.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4900  -19.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770  -19.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7825  -20.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4972  -20.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601  -19.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561  -18.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705  -20.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527  -20.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7703  -18.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4871  -18.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3565  -21.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0
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  9 10  2  0
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 10 20  1  0
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  8 11  1  0
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 24 19  2  0
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 10 12  1  0
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M  END

Associated Targets(Human)

SK-HEP1 (1155 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CIP2A Tbio Protein CIP2A (21 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Biocomponents

Calculated Properties

Molecular Weight: 410.48Molecular Weight (Monoisotopic): 410.1743AlogP: 4.98#Rotatable Bonds: 7
Polar Surface Area: 68.30Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 6.42CX LogP: 5.17CX LogD: 5.13
Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.42Np Likeness Score: -1.25

References

1. Chen KF, Pao KC, Su JC, Chou YC, Liu CY, Chen HJ, Huang JW, Kim I, Shiau CW..  (2012)  Development of erlotinib derivatives as CIP2A-ablating agents independent of EGFR activity.,  20  (20): [PMID:22980218] [10.1016/j.bmc.2012.08.039]

Source