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ID: ALA4785975
Max Phase: Preclinical
Molecular Formula: C19H19N3O5S
Molecular Weight: 401.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)N1CCc2c(sc3nc(-c4ccc(OC)c(O)c4)[nH]c(=O)c23)C1
Standard InChI: InChI=1S/C19H19N3O5S/c1-3-27-19(25)22-7-6-11-14(9-22)28-18-15(11)17(24)20-16(21-18)10-4-5-13(26-2)12(23)8-10/h4-5,8,23H,3,6-7,9H2,1-2H3,(H,20,21,24)
Standard InChI Key: SVJVXGRBTOEMLM-UHFFFAOYSA-N
Associated Targets(Human)
KB-V1 202 Activities
HCT-116 91556 Activities
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518A2 464 Activities
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EA.hy 926 491 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: 401.44 | Molecular Weight (Monoisotopic): 401.1045 | AlogP: 2.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 104.75 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.85 | CX Basic pKa: 0.59 | CX LogP: 2.43 | CX LogD: 2.31 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: -1.37 |
References
| 1. Gold M,Köhler L,Lanzloth C,Andronache I,Anant S,Dandawate P,Biersack B,Schobert R. (2020) Synthesis and bioevaluation of new vascular-targeting and anti-angiogenic thieno[2,3-d]pyrimidin-4(3H)-ones., 189 [PMID:31958738] [10.1016/j.ejmech.2020.112060] |
Source
Source(1):