ID: ALA2137807
Chembl Id: CHEMBL2137807
PubChem CID: 1012878
Max Phase: Preclinical
Molecular Formula: C16H15Br2N3O3
Molecular Weight: 457.12
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=O)Nc1ccccc1
Standard InChI: InChI=1S/C16H15Br2N3O3/c1-10-7-11(17)8-13(18)15(10)24-9-14(22)20-21-16(23)19-12-5-3-2-4-6-12/h2-8H,9H2,1H3,(H,20,22)(H2,19,21,23)
Standard InChI Key: FTHDBVCLRATJGL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 457.12 | Molecular Weight (Monoisotopic): 454.9480 | AlogP: 3.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.46 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.51 | CX Basic pKa: ┄ | CX LogP: 3.86 | CX LogD: 3.85 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.61 | Np Likeness Score: -1.72 |
| 1. PubChem BioAssay data set, |
Source(1):
