ID: ALA4294718

Max Phase: Preclinical

Molecular Formula: C29H23ClF3N3O2

Molecular Weight: 537.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(NC(=O)c1cccc(-c2ccc(NC(=O)Nc3ccc(C(F)(F)F)c(Cl)c3)cc2)c1)c1ccccc1

Standard InChI:  InChI=1S/C29H23ClF3N3O2/c1-18(19-6-3-2-4-7-19)34-27(37)22-9-5-8-21(16-22)20-10-12-23(13-11-20)35-28(38)36-24-14-15-25(26(30)17-24)29(31,32)33/h2-18H,1H3,(H,34,37)(H2,35,36,38)

Standard InChI Key:  DZPCIBQORSCFHV-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: 537.97

Molecular Weight (Monoisotopic): 537.1431

AlogP: 8.16

#Rotatable Bonds: 6

Polar Surface Area: 70.23

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.39

CX Basic pKa:

CX LogP: 7.46

CX LogD: 7.46

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.23

Np Likeness Score: -1.38

References

1. Ammar UM, Abdel-Maksoud MS, Oh CH..  (2018)  Recent advances of RAF (rapidly accelerated fibrosarcoma) inhibitors as anti-cancer agents.,  158  [PMID:30216849] [10.1016/j.ejmech.2018.09.005]

Source

Source(1):

• Scientific Literature