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ID: ALA4760092
Max Phase: Preclinical
Molecular Formula: C17H14Br2N2O2S
Molecular Weight: 470.19
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(Br)cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1Br
Standard InChI: InChI=1S/C17H14Br2N2O2S/c1-23-14-10(18)6-8(7-11(14)19)15-20-16(22)13-9-4-2-3-5-12(9)24-17(13)21-15/h6-7H,2-5H2,1H3,(H,20,21,22)
Standard InChI Key: WWHGULCWRWDRCB-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: 470.19 | Molecular Weight (Monoisotopic): 467.9143 | AlogP: 5.06 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.98 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.09 | CX Basic pKa: 0.65 | CX LogP: 5.54 | CX LogD: 5.47 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.57 | Np Likeness Score: -1.33 |
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):