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N-(5-phenylpyridin-2-yl)thiazole-2-carboxamide
ID: ALA4102440
PubChem CID: 137659654
Max Phase: Preclinical
Molecular Formula: C15H11N3OS
Molecular Weight: 281.34
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(Nc1ccc(-c2ccccc2)cn1)c1nccs1
Standard InChI: InChI=1S/C15H11N3OS/c19-14(15-16-8-9-20-15)18-13-7-6-12(10-17-13)11-4-2-1-3-5-11/h1-10H,(H,17,18,19)
Standard InChI Key: SBLIOSMEBMPFKE-UHFFFAOYSA-N
Molfile:
RDKit 2D
20 22 0 0 0 0 0 0 0 0999 V2000
33.2402 -2.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9486 -2.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9498 -3.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.6556 -2.4471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35.3640 -2.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.3606 -3.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.0681 -4.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.7762 -3.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.7723 -2.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.0642 -2.4427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37.4851 -4.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.4831 -4.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.1912 -5.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.8987 -4.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.8937 -4.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.1850 -3.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1564 -1.6405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.3568 -1.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9493 -2.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4972 -2.7865 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 5 1 0
8 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 11 1 0
1 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 1 1 0
M END
Associated Targets(non-human)
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 281.34 | Molecular Weight (Monoisotopic): 281.0623 | AlogP: 3.46 | #Rotatable Bonds: 3 |
Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 12.85 | CX Basic pKa: 2.18 | CX LogP: 3.13 | CX LogD: 3.13 |
Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.80 | Np Likeness Score: -1.59 |
References
1. Siddiqui-Jain A, Hoj JP, Hargiss JB, Hoj TH, Payne CJ, Ritchie CA, Herron SR, Quinn C, Schuler JT, Hansen MDH.. (2017) Pyridine-pyrimidine amides that prevent HGF-induced epithelial scattering by two distinct mechanisms., 27 (17): [PMID:28780159] [10.1016/j.bmcl.2017.07.063] |