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

ID: ALA3797354

Chembl Id: CHEMBL3797354

PubChem CID: 127046928

Max Phase: Preclinical

Molecular Formula: C21H16ClN5O3S

Molecular Weight: 453.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4ccc(Cl)cc4)sc3c2)ccn1

Standard InChI:  InChI=1S/C21H16ClN5O3S/c1-23-19(28)17-10-15(8-9-24-17)30-14-6-7-16-18(11-14)31-21(26-16)27-20(29)25-13-4-2-12(22)3-5-13/h2-11H,1H3,(H,23,28)(H2,25,26,27,29)

Standard InChI Key:  HOOGMHWMWFSSAJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3797354

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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: 453.91

Molecular Weight (Monoisotopic): 453.0662

AlogP: 5.14

#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: 4.29

CX LogD: 3.96

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -2.02

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