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ID: ALA4799512
Max Phase: Preclinical
Molecular Formula: C18H16Br2N2O2S
Molecular Weight: 484.21
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(Br)cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCC4)cc1Br
Standard InChI: InChI=1S/C18H16Br2N2O2S/c1-24-15-11(19)7-9(8-12(15)20)16-21-17(23)14-10-5-3-2-4-6-13(10)25-18(14)22-16/h7-8H,2-6H2,1H3,(H,21,22,23)
Standard InChI Key: PZLLRCQYYQRQOY-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: 484.21 | Molecular Weight (Monoisotopic): 481.9299 | AlogP: 5.45 | #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: 5.98 | CX LogD: 5.91 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.49 | Np Likeness Score: -1.29 |
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):