ID: ALA3799621

Max Phase: Preclinical

Molecular Formula: C23H14F6N4O3S

Molecular Weight: 540.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)c1cc(Oc2ccc3nc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)sc3c2)ccn1

Standard InChI:  InChI=1S/C23H14F6N4O3S/c1-30-20(35)17-9-15(4-5-31-17)36-14-2-3-16-18(10-14)37-21(32-16)33-19(34)11-6-12(22(24,25)26)8-13(7-11)23(27,28)29/h2-10H,1H3,(H,30,35)(H,32,33,34)

Standard InChI Key:  OEUFEFKBLXBIRS-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: 540.45

Molecular Weight (Monoisotopic): 540.0691

AlogP: 6.13

#Rotatable Bonds: 5

Polar Surface Area: 93.21

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.57

CX Basic pKa: 3.02

CX LogP: 5.39

CX LogD: 5.39

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: -1.61

References

1. El-Damasy AK, Lee JH, Seo SH, Cho NC, Pae AN, Keum G..  (2016)  Design and synthesis of new potent anticancer benzothiazole amides and ureas featuring pyridylamide moiety and possessing dual B-Raf(V600E) and C-Raf kinase inhibitory activities.,  115  [PMID:27017549] [10.1016/j.ejmech.2016.02.039]

Source

Source(1):

• Scientific Literature