ID: ALA376475

Max Phase: Preclinical

Molecular Formula: C25H22F4N6O

Molecular Weight: 498.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)CC1

Standard InChI:  InChI=1S/C25H22F4N6O/c1-34-8-10-35(11-9-34)22-7-5-18(25(27,28)29)13-21(22)33-23(36)19-12-16(4-6-20(19)26)2-3-17-14-31-24(30)32-15-17/h4-7,12-15H,8-11H2,1H3,(H,33,36)(H2,30,31,32)

Standard InChI Key:  AVHVXKAONMHRSS-UHFFFAOYSA-N

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

Properties

Molecular Weight: 498.48

Molecular Weight (Monoisotopic): 498.1791

AlogP: 3.62

#Rotatable Bonds: 3

Polar Surface Area: 87.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.99

CX Basic pKa: 7.56

CX LogP: 4.09

CX LogD: 3.70

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.42

Np Likeness Score: -1.77

References

1. Cee VJ, Albrecht BK, Geuns-Meyer S, Hughes P, Bellon S, Bready J, Caenepeel S, Chaffee SC, Coxon A, Emery M, Fretland J, Gallant P, Gu Y, Hodous BL, Hoffman D, Johnson RE, Kendall R, Kim JL, Long AM, McGowan D, Morrison M, Olivieri PR, Patel VF, Polverino A, Powers D, Rose P, Wang L, Zhao H..  (2007)  Alkynylpyrimidine amide derivatives as potent, selective, and orally active inhibitors of Tie-2 kinase.,  50  (4): [PMID:17253679] [10.1021/jm061112p]

Source

Source(1):

• Scientific Literature