The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
4-((2-(4-Chloro-3-(trifluoromethyl)benzamido)benzo[d]thiazol-6-yl)oxy)-N-methylpicolinamide ID: ALA3799707
PubChem CID: 127047921
Max Phase: Preclinical
Molecular Formula: C22H14ClF3N4O3S
Molecular Weight: 506.89
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CNC(=O)c1cc(Oc2ccc3nc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)sc3c2)ccn1
Standard InChI: InChI=1S/C22H14ClF3N4O3S/c1-27-20(32)17-9-13(6-7-28-17)33-12-3-5-16-18(10-12)34-21(29-16)30-19(31)11-2-4-15(23)14(8-11)22(24,25)26/h2-10H,1H3,(H,27,32)(H,29,30,31)
Standard InChI Key: GNUGYLMPXJNGJK-UHFFFAOYSA-N
Molfile:
RDKit 2D
34 37 0 0 0 0 0 0 0 0999 V2000
-2.3350 5.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6365 5.9928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9331 5.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9282 3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6267 2.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3301 3.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0361 5.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0380 7.1990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2650 5.2510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3035 5.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6187 1.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0872 0.0382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8208 1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3215 1.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2072 2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0567 2.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5566 2.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3214 1.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5863 0.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0864 0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5214 1.4157 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9.2921 4.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6810 5.0333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
10.4921 4.0140 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
9.8807 5.0464 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
1 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
5 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 17 2 0
16 15 2 0
15 12 1 0
16 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 16 1 0
19 21 1 0
21 22 1 0
22 23 1 0
22 24 2 0
23 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 23 1 0
27 30 1 0
31 32 1 0
31 33 1 0
31 34 1 0
26 31 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 506.89Molecular Weight (Monoisotopic): 506.0427AlogP: 5.77#Rotatable Bonds: 5Polar Surface Area: 93.21Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: 10.67CX Basic pKa: 3.02CX LogP: 5.11CX LogD: 5.11Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.36Np Likeness Score: -1.94
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 ]