ID: ALA4797912

Max Phase: Preclinical

Molecular Formula: C22H18N4O2

Molecular Weight: 370.41

Molecule Type: Unknown

Representations

Canonical SMILES:  CNC(=O)c1cc(-n2ccc3cc(NC(=O)c4ccccc4)ccc32)ccn1

Standard InChI:  InChI=1S/C22H18N4O2/c1-23-22(28)19-14-18(9-11-24-19)26-12-10-16-13-17(7-8-20(16)26)25-21(27)15-5-3-2-4-6-15/h2-14H,1H3,(H,23,28)(H,25,27)

Standard InChI Key:  IIEGUOUKRXNOPC-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: 370.41

Molecular Weight (Monoisotopic): 370.1430

AlogP: 3.64

#Rotatable Bonds: 4

Polar Surface Area: 76.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.65

CX LogP: 3.29

CX LogD: 3.29

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -1.46

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