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ID: ALA4548287
Max Phase: Preclinical
Molecular Formula: C18H17N3O3S
Molecular Weight: 355.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(=O)N(Cc1cc(C)no1)c1nc(-c2ccccc2OC)cs1
Standard InChI: InChI=1S/C18H17N3O3S/c1-4-17(22)21(10-13-9-12(2)20-24-13)18-19-15(11-25-18)14-7-5-6-8-16(14)23-3/h4-9,11H,1,10H2,2-3H3
Standard InChI Key: VAGSGMHXJMOQPE-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: 355.42 | Molecular Weight (Monoisotopic): 355.0991 | AlogP: 3.83 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.51 | CX LogP: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.63 | Np Likeness Score: -1.73 |
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):