4-((2-(3-(2,4-Difluorophenyl)ureido)benzo[d]thiazol-6-yl)oxy)-N-methylpicolinamide

ID: ALA3798157

Chembl Id: CHEMBL3798157

PubChem CID: 127048080

Max Phase: Preclinical

Molecular Formula: C21H15F2N5O3S

Molecular Weight: 455.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4ccc(F)cc4F)sc3c2)ccn1

Standard InChI:  InChI=1S/C21H15F2N5O3S/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)26-15-4-2-11(22)8-14(15)23/h2-10H,1H3,(H,24,29)(H2,26,27,28,30)

Standard InChI Key:  LADWERPDOVRXBZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3798157

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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

Calculated Properties

Molecular Weight: 455.45

Molecular Weight (Monoisotopic): 455.0864

AlogP: 4.77

#Rotatable Bonds: 5

Polar Surface Area: 105.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.29

CX Basic pKa: 3.02

CX LogP: 3.97

CX LogD: 3.64

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -2.22

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