ID: ALA3797601

Max Phase: Preclinical

Molecular Formula: C23H15F6N5O3S

Molecular Weight: 555.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)sc3c2)ccn1

Standard InChI:  InChI=1S/C23H15F6N5O3S/c1-30-19(35)17-9-15(4-5-31-17)37-14-2-3-16-18(10-14)38-21(33-16)34-20(36)32-13-7-11(22(24,25)26)6-12(8-13)23(27,28)29/h2-10H,1H3,(H,30,35)(H2,32,33,34,36)

Standard InChI Key:  OSDKCMJIQPHNPE-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: 555.46

Molecular Weight (Monoisotopic): 555.0800

AlogP: 6.52

#Rotatable Bonds: 5

Polar Surface Area: 105.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.29

CX Basic pKa: 3.02

CX LogP: 5.44

CX LogD: 5.11

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.24

Np Likeness Score: -1.75

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