| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA240299
Max Phase: Preclinical
Molecular Formula: C17H14N2O6
Molecular Weight: 342.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(C(=O)CC(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1
Standard InChI: InChI=1S/C17H14N2O6/c18-12-3-1-9(2-4-12)14(20)8-15(21)19-13-6-10(16(22)23)5-11(7-13)17(24)25/h1-7H,8,18H2,(H,19,21)(H,22,23)(H,24,25)
Standard InChI Key: VCAYPUIFXQPXKD-UHFFFAOYSA-N
Associated Targets(non-human)
Human immunodeficiency virus type 1 integrase 9041 Activities
Isocitrate lyase 1 45 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: Yes | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 342.31 | Molecular Weight (Monoisotopic): 342.0852 | AlogP: 1.88 | #Rotatable Bonds: 6 |
| Polar Surface Area: 146.79 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.46 | CX Basic pKa: 2.64 | CX LogP: 1.01 | CX LogD: -5.12 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.36 | Np Likeness Score: -0.64 |
References
| 1. Deng J, Sanchez T, Al-Mawsawi LQ, Dayam R, Yunes RA, Garofalo A, Bolger MB, Neamati N.. (2007) Discovery of structurally diverse HIV-1 integrase inhibitors based on a chalcone pharmacophore., 15 (14): [PMID:17502148] [10.1016/j.bmc.2007.04.041] |
| 2. Bhusal RP, Patel K, Kwai BXC, Swartjes A, Bashiri G, Reynisson J, Sperry J, Leung IKH.. (2017) Development of NMR and thermal shift assays for the evaluation of Mycobacterium tuberculosis isocitrate lyase inhibitors., 8 (11): [PMID:30108733] [10.1039/C7MD00456G] |
Source
Source(1):