N-methyl-4-((2-(3-(4-(trifluoromethyl)phenyl)ureido)benzo[d]thiazol-6-yl)oxy)picolinamide

ID: ALA3800033

Chembl Id: CHEMBL3800033

PubChem CID: 127046490

Max Phase: Preclinical

Molecular Formula: C22H16F3N5O3S

Molecular Weight: 487.46

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H16F3N5O3S/c1-26-19(31)17-10-15(8-9-27-17)33-14-6-7-16-18(11-14)34-21(29-16)30-20(32)28-13-4-2-12(3-5-13)22(23,24)25/h2-11H,1H3,(H,26,31)(H2,28,29,30,32)

Standard InChI Key:  AYUDBHXTLHXXLP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3800033

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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: 487.46

Molecular Weight (Monoisotopic): 487.0926

AlogP: 5.51

#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: 4.56

CX LogD: 4.23

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -1.95

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