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ID: ALA2180554
Max Phase: Preclinical
Molecular Formula: C23H32N2O4S
Molecular Weight: 432.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
Standard InChI: InChI=1S/C23H32N2O4S/c1-6-25(7-2)16-17-29-22(26)18-8-12-20(13-9-18)24-30(27,28)21-14-10-19(11-15-21)23(3,4)5/h8-15,24H,6-7,16-17H2,1-5H3
Standard InChI Key: DWKTZRKHBONBEA-UHFFFAOYSA-N
Associated Targets(Human)
A2780 11979 Activities
2008 263 Activities
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Thymidylate synthase 1651 Activities
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Associated Targets(non-human)
Vero 26788 Activities
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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 |
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: 432.59 | Molecular Weight (Monoisotopic): 432.2083 | AlogP: 4.28 | #Rotatable Bonds: 9 |
| Polar Surface Area: 75.71 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.65 | CX Basic pKa: 8.98 | CX LogP: 3.57 | CX LogD: 3.27 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.60 | Np Likeness Score: -1.47 |
References
| 1. Carosati E, Tochowicz A, Marverti G, Guaitoli G, Benedetti P, Ferrari S, Stroud RM, Finer-Moore J, Luciani R, Farina D, Cruciani G, Costi MP.. (2012) Inhibitor of ovarian cancer cells growth by virtual screening: a new thiazole derivative targeting human thymidylate synthase., 55 (22): [PMID:23075414] [10.1021/jm300850v] |
Source
Source(1):