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ID: ALA4757154
Max Phase: Preclinical
Molecular Formula: C20H18BrN3O4S
Molecular Weight: 476.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(=O)N1CCc2c(sc3nc(-c4cc(Br)c(OC)c(OC)c4)[nH]c(=O)c23)C1
Standard InChI: InChI=1S/C20H18BrN3O4S/c1-4-15(25)24-6-5-11-14(9-24)29-20-16(11)19(26)22-18(23-20)10-7-12(21)17(28-3)13(8-10)27-2/h4,7-8H,1,5-6,9H2,2-3H3,(H,22,23,26)
Standard InChI Key: NQQKGJRWXLCUDP-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: 476.35 | Molecular Weight (Monoisotopic): 475.0201 | AlogP: 3.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 84.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.03 | CX Basic pKa: 0.56 | CX LogP: 3.12 | CX LogD: 3.04 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.58 | Np Likeness Score: -1.08 |
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):