| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4758661
Max Phase: Preclinical
Molecular Formula: C18H14Br2F3N3O4S
Molecular Weight: 471.17
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(Br)cc(-c2nc3sc4c(c3c(=O)[nH]2)CCNC4)cc1Br.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C16H13Br2N3O2S.C2HF3O2/c1-23-13-9(17)4-7(5-10(13)18)14-20-15(22)12-8-2-3-19-6-11(8)24-16(12)21-14;3-2(4,5)1(6)7/h4-5,19H,2-3,6H2,1H3,(H,20,21,22);(H,6,7)
Standard InChI Key: DXEOJQFQODTOGA-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: 471.17 | Molecular Weight (Monoisotopic): 468.9095 | AlogP: 3.83 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.87 | CX Basic pKa: 8.49 | CX LogP: 3.05 | CX LogD: 2.73 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.60 | Np Likeness Score: -1.07 |
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):