ID: ALA4791016

Max Phase: Preclinical

Molecular Formula: C23H16ClF3N4O2

Molecular Weight: 472.85

Molecule Type: Unknown

Representations

Canonical SMILES:  CNC(=O)c1cc(-n2ccc3cc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)ccc32)ccn1

Standard InChI:  InChI=1S/C23H16ClF3N4O2/c1-28-22(33)19-12-16(6-8-29-19)31-9-7-13-10-15(3-5-20(13)31)30-21(32)14-2-4-18(24)17(11-14)23(25,26)27/h2-12H,1H3,(H,28,33)(H,30,32)

Standard InChI Key:  HLIOTECDIUGIMB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 472.85

Molecular Weight (Monoisotopic): 472.0914

AlogP: 5.31

#Rotatable Bonds: 4

Polar Surface Area: 76.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.65

CX LogP: 4.77

CX LogD: 4.77

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -1.74

References

1. Sbenati RM,Zaraei SO,El-Gamal MI,Anbar HS,Tarazi H,Zoghbor MM,Mohamood NA,Khakpour MM,Zaher DM,Omar HA,Alach NN,Shehata MK,El-Gamal R.  (2021)  Design, synthesis, biological evaluation, and modeling studies of novel conformationally-restricted analogues of sorafenib as selective kinase-inhibitory antiproliferative agents against hepatocellular carcinoma cells.,  210  [PMID:33310290] [10.1016/j.ejmech.2020.113081]

Source

Source(1):

• Scientific Literature