1-(4-(6-amino-7-(3-ethoxypropoxy)quinazolin-4-yloxy)phenyl)-3-(4-fluoro-3-(trifluoromethyl)phenyl)urea

ID: ALA4532705

PubChem CID: 57329481

Max Phase: Preclinical

Molecular Formula: C27H25F4N5O4

Molecular Weight: 559.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOCCCOc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)c2cc1N

Standard InChI:  InChI=1S/C27H25F4N5O4/c1-2-38-10-3-11-39-24-14-23-19(13-22(24)32)25(34-15-33-23)40-18-7-4-16(5-8-18)35-26(37)36-17-6-9-21(28)20(12-17)27(29,30)31/h4-9,12-15H,2-3,10-11,32H2,1H3,(H2,35,36,37)

Standard InChI Key:  OSBLDQXFYPACDN-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4532705

   1-[4-[6-Amino-7-(3-ethoxypropoxy)quinazolin-4-yl]oxyphenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

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: 559.52

Molecular Weight (Monoisotopic): 559.1843

AlogP: 6.61

#Rotatable Bonds: 10

Polar Surface Area: 120.62

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.66

CX Basic pKa: 3.01

CX LogP: 5.07

CX LogD: 5.07

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.11

Np Likeness Score: -1.48

References

1. Li Y, Xiao J, Zhang Q, Yu W, Liu M, Guo Y, He J, Liu Y..  (2019)  The association between anti-tumor potency and structure-activity of protein-kinases inhibitors based on quinazoline molecular skeleton.,  27  (3): [PMID:30600149] [10.1016/j.bmc.2018.12.032]

Source

Source(1):

• Scientific Literature