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ID: ALA4799426
Max Phase: Preclinical
Molecular Formula: C18H17BrN2O3S
Molecular Weight: 421.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Br)c1OC
Standard InChI: InChI=1S/C18H17BrN2O3S/c1-23-12-8-9(7-11(19)15(12)24-2)16-20-17(22)14-10-5-3-4-6-13(10)25-18(14)21-16/h7-8H,3-6H2,1-2H3,(H,20,21,22)
Standard InChI Key: NQGJMKNUTZFWGK-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: 421.32 | Molecular Weight (Monoisotopic): 420.0143 | AlogP: 4.31 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.21 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.03 | CX Basic pKa: 0.71 | CX LogP: 4.61 | CX LogD: 4.53 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -1.27 |
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):