| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1289646
Max Phase: Preclinical
Molecular Formula: C16H12N2O3
Molecular Weight: 280.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1)C(=O)c1c[nH]c2ccc(O)cc12
Standard InChI: InChI=1S/C16H12N2O3/c19-11-6-7-14-12(8-11)13(9-17-14)15(20)16(21)18-10-4-2-1-3-5-10/h1-9,17,19H,(H,18,21)
Standard InChI Key: VRIUKGXXNWBXMK-UHFFFAOYSA-N
Associated Targets(non-human)
Isocitrate lyase 219 Activities
Sortase A 641 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
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: 280.28 | Molecular Weight (Monoisotopic): 280.0848 | AlogP: 2.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 82.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.11 | CX Basic pKa: | CX LogP: 2.72 | CX LogD: 2.71 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.51 | Np Likeness Score: -0.52 |
References
| 1. Lee YJ, Han YR, Park W, Nam SH, Oh KB, Lee HS.. (2010) Synthetic analogs of indole-containing natural products as inhibitors of sortase A and isocitrate lyase., 20 (23): [PMID:21035332] [10.1016/j.bmcl.2010.10.029] |
Source
Source(1):