6-(3-(1,4,7,10-Tetraazacyclododecan-1-yl)propoxy)-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine

ID: ALA4534611

PubChem CID: 155546954

Max Phase: Preclinical

Molecular Formula: C26H35ClFN7O2

Molecular Weight: 532.06

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCNCCNCCNCC1

Standard InChI:  InChI=1S/C26H35ClFN7O2/c1-36-24-17-23-20(26(33-18-32-23)34-19-3-4-22(28)21(27)15-19)16-25(24)37-14-2-11-35-12-9-30-7-5-29-6-8-31-10-13-35/h3-4,15-18,29-31H,2,5-14H2,1H3,(H,32,33,34)

Standard InChI Key:  GWENPWVERROOLI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.9071   -4.3992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226   -4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178   -3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0210   -4.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2567   -4.8742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5538   -4.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7084   -6.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6961   -6.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4016   -2.0363    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3878   -3.6728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  2  0
 35 30  1  0
 33 36  1  0
 32 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4534611

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 532.06

Molecular Weight (Monoisotopic): 531.2525

AlogP: 3.03

#Rotatable Bonds: 8

Polar Surface Area: 95.60

Molecular Species: BASE

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.06

CX LogP: 2.70

CX LogD: -1.66

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: -1.33

References

1. Ju Y, Wu J, Yuan X, Zhao L, Zhang G, Li C, Qiao R..  (2018)  Design and Evaluation of Potent EGFR Inhibitors through the Incorporation of Macrocyclic Polyamine Moieties into the 4-Anilinoquinazoline Scaffold.,  61  (24): [PMID:30508379] [10.1021/acs.jmedchem.8b01612]

Source

Source(1):

• Scientific Literature