ID: ALA4796690

Max Phase: Preclinical

Molecular Formula: C23H18F3N5OS

Molecular Weight: 469.49

Molecule Type: Unknown

Representations

Canonical SMILES:  CNC(=O)c1cc(-n2ccc3cc(NC(=S)Nc4cccc(C(F)(F)F)c4)ccc32)ccn1

Standard InChI:  InChI=1S/C23H18F3N5OS/c1-27-21(32)19-13-18(7-9-28-19)31-10-8-14-11-17(5-6-20(14)31)30-22(33)29-16-4-2-3-15(12-16)23(24,25)26/h2-13H,1H3,(H,27,32)(H2,29,30,33)

Standard InChI Key:  WZYRTSRONBWGSD-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: 469.49

Molecular Weight (Monoisotopic): 469.1184

AlogP: 5.21

#Rotatable Bonds: 4

Polar Surface Area: 70.98

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.67

CX Basic pKa: 4.65

CX LogP: 5.11

CX LogD: 5.11

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -1.78

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