Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3695472
Max Phase: Preclinical
Molecular Formula: C20H22BrNO4S
Molecular Weight: 452.37
Molecule Type: Small molecule
Associated Items:
ID: ALA3695472
Max Phase: Preclinical
Molecular Formula: C20H22BrNO4S
Molecular Weight: 452.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1cc(C2NC(C(=O)O)CS2)cc(Br)c1OCc1ccccc1C
Standard InChI: InChI=1S/C20H22BrNO4S/c1-3-25-17-9-14(19-22-16(11-27-19)20(23)24)8-15(21)18(17)26-10-13-7-5-4-6-12(13)2/h4-9,16,19,22H,3,10-11H2,1-2H3,(H,23,24)
Standard InChI Key: MKHFUVFCQDZCDM-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 452.37 | Molecular Weight (Monoisotopic): 451.0453 | AlogP: 4.52 | #Rotatable Bonds: 7 |
Polar Surface Area: 67.79 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 1.78 | CX Basic pKa: 6.03 | CX LogP: 2.42 | CX LogD: 1.48 |
Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.64 | Np Likeness Score: -0.52 |
1. (2014) Identification of stabilizers of multimeric proteins, |
Source(1):