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ID: ALA4568270
Max Phase: Preclinical
Molecular Formula: C17H14FN3O3S
Molecular Weight: 359.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(=O)N(Cc1cc(C)no1)c1nc(-c2ccc(F)cc2O)cs1
Standard InChI: InChI=1S/C17H14FN3O3S/c1-3-16(23)21(8-12-6-10(2)20-24-12)17-19-14(9-25-17)13-5-4-11(18)7-15(13)22/h3-7,9,22H,1,8H2,2H3
Standard InChI Key: KXBRSXLOEIFLBR-UHFFFAOYSA-N
Associated Targets(Human)
Glutathione transferase omega 1 164 Activities
HCT-116 91556 Activities
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HT-29 80576 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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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Properties
| Molecular Weight: 359.38 | Molecular Weight (Monoisotopic): 359.0740 | AlogP: 3.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.59 | CX Basic pKa: 0.51 | CX LogP: 3.19 | CX LogD: 2.97 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -1.79 |
References
| 1. Dai W, Samanta S, Xue D, Petrunak EM, Stuckey JA, Han Y, Sun D, Wu Y, Neamati N.. (2019) Structure-Based Design of N-(5-Phenylthiazol-2-yl)acrylamides as Novel and Potent Glutathione S-Transferase Omega 1 Inhibitors., 62 (6): [PMID:30735370] [10.1021/acs.jmedchem.8b01960] |
Source
Source(1):