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ID: ALA4753910
Max Phase: Preclinical
Molecular Formula: C17H14F2N2OS
Molecular Weight: 332.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(-c2cc(F)cc(F)c2)nc2sc3c(c12)CCCCC3
Standard InChI: InChI=1S/C17H14F2N2OS/c18-10-6-9(7-11(19)8-10)15-20-16(22)14-12-4-2-1-3-5-13(12)23-17(14)21-15/h6-8H,1-5H2,(H,20,21,22)
Standard InChI Key: YPJRUINXWAWZHC-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: 332.38 | Molecular Weight (Monoisotopic): 332.0795 | AlogP: 4.20 | #Rotatable Bonds: 1 |
| Polar Surface Area: 45.75 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.07 | CX Basic pKa: 0.52 | CX LogP: 4.89 | CX LogD: 4.81 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: -1.91 |
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):