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ID: ALA2180553
Max Phase: Preclinical
Molecular Formula: C19H15F3N4O3S
Molecular Weight: 436.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC1S/C(=N\N=C\c2ccccc2O)N=C1O)Nc1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C19H15F3N4O3S/c20-19(21,22)12-5-3-6-13(8-12)24-16(28)9-15-17(29)25-18(30-15)26-23-10-11-4-1-2-7-14(11)27/h1-8,10,15,27H,9H2,(H,24,28)(H,25,26,29)/b23-10+
Standard InChI Key: OBVIGUGYWMTZGZ-AUEPDCJTSA-N
Associated Targets(Human)
Thymidylate synthase 1651 Activities
A2780 11979 Activities
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2008 263 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: 436.42 | Molecular Weight (Monoisotopic): 436.0817 | AlogP: 4.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 106.64 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.89 | CX Basic pKa: | CX LogP: 3.85 | CX LogD: 0.61 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -1.58 |
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):