6-(2-Amino-pyrimidin-4-yloxy)-naphthalene-1-carboxylic Acid (4-Fluoro-3-trifluoromethylphenyl)amide

ID: ALA5276611

Chembl Id: CHEMBL5276611

Max Phase: Preclinical

Molecular Formula: C22H14F4N4O2

Molecular Weight: 442.37

Names and Identifiers

Canonical SMILES:  Nc1nccc(Oc2ccc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)cccc3c2)n1

Standard InChI:  InChI=1S/C22H14F4N4O2/c23-18-7-4-13(11-17(18)22(24,25)26)29-20(31)16-3-1-2-12-10-14(5-6-15(12)16)32-19-8-9-28-21(27)30-19/h1-11H,(H,29,31)(H2,27,28,30)

Standard InChI Key:  OODPPJDFRMJIDK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5276611

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 442.37

Molecular Weight (Monoisotopic): 442.1053

AlogP: 5.41

#Rotatable Bonds: 4

Polar Surface Area: 90.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.41

CX LogP: 5.10

CX LogD: 5.10

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -1.61

References

1. Bold G, Schnell C, Furet P, McSheehy P, Brüggen J, Mestan J, Manley PW, Drückes P, Burglin M, Dürler U, Loretan J, Reuter R, Wartmann M, Theuer A, Bauer-Probst B, Martiny-Baron G, Allegrini P, Goepfert A, Wood J, Littlewood-Evans A..  (2016)  A Novel Potent Oral Series of VEGFR2 Inhibitors Abrogate Tumor Growth by Inhibiting Angiogenesis.,  59  (1): [PMID:26629594] [10.1021/acs.jmedchem.5b01582]

Source

Source(1):

• Scientific Literature