ID: ALA5280119

Max Phase: Preclinical

Molecular Formula: C22H14F4N4O2

Molecular Weight: 442.37

Representations

Canonical SMILES:  Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)cccc3c2)ncn1

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

Standard InChI Key:  HJFDTNBKNJFDQP-UHFFFAOYSA-N

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

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: 4.88

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -1.42

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