ID: ALA3798983

Max Phase: Preclinical

Molecular Formula: C21H15Cl2N5O3S

Molecular Weight: 488.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4ccc(Cl)c(Cl)c4)sc3c2)ccn1

Standard InChI:  InChI=1S/C21H15Cl2N5O3S/c1-24-19(29)17-9-13(6-7-25-17)31-12-3-5-16-18(10-12)32-21(27-16)28-20(30)26-11-2-4-14(22)15(23)8-11/h2-10H,1H3,(H,24,29)(H2,26,27,28,30)

Standard InChI Key:  KNOQVYGPDZKJHQ-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: 488.36

Molecular Weight (Monoisotopic): 487.0273

AlogP: 5.79

#Rotatable Bonds: 5

Polar Surface Area: 105.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.29

CX Basic pKa: 3.02

CX LogP: 4.89

CX LogD: 4.56

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.33

Np Likeness Score: -2.08

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