1-(4-((6,7-Dimethoxyquinazolin-4-yl)oxy)naphthalen-1-yl)-3-(3-(trifluoromethyl)phenyl)urea

ID: ALA4077930

Chembl Id: CHEMBL4077930

PubChem CID: 137649571

Max Phase: Preclinical

Molecular Formula: C28H21F3N4O4

Molecular Weight: 534.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c4ccccc34)c2cc1OC

Standard InChI:  InChI=1S/C28H21F3N4O4/c1-37-24-13-20-22(14-25(24)38-2)32-15-33-26(20)39-23-11-10-21(18-8-3-4-9-19(18)23)35-27(36)34-17-7-5-6-16(12-17)28(29,30)31/h3-15H,1-2H3,(H2,34,35,36)

Standard InChI Key:  CKEJPGSKHUMMNJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4077930

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 534.49

Molecular Weight (Monoisotopic): 534.1515

AlogP: 7.26

#Rotatable Bonds: 6

Polar Surface Area: 94.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.32

CX Basic pKa: 2.89

CX LogP: 6.22

CX LogD: 6.22

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: -1.34

References

1. Zhang Y, Chen Y, Zhang D, Wang L, Lu T, Jiao Y..  (2018)  Discovery of Novel Potent VEGFR-2 Inhibitors Exerting Significant Antiproliferative Activity against Cancer Cell Lines.,  61  (1): [PMID:29189002] [10.1021/acs.jmedchem.7b01091]

2. Tan L, Zhang J, Wang Y, Wang X, Wang Y, Zhang Z, Shuai W, Wang G, Chen J, Wang C, Ouyang L, Li W..  (2022)  Development of Dual Inhibitors Targeting Epidermal Growth Factor Receptor in Cancer Therapy.,  65  (7.0): [PMID:35311289] [10.1021/acs.jmedchem.1c01714]

3. Liang Q, Wang J, Zhao L, Hou J, Hu Y, Shi J..  (2021)  Recent advances of dual FGFR inhibitors as a novel therapy for cancer.,  214  [PMID:33556787] [10.1016/j.ejmech.2021.113205]

Source

Source(1):

• Scientific Literature